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NCID-ZINC03873855

 MMsINC code: MMs02381619
Type: Neutral
Formula: C11H17N5O9P2
SMILES:   P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(O)(=O)CP(O)(O)=O
InChI:   InChI=1/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7+,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.231 g/mol  logS: 0.12314  SlogP: -3.68  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548412  Sterimol/B1: 2.42883  Sterimol/B2: 4.41286  Sterimol/B3: 4.9086
  Sterimol/B4: 6.15076  Sterimol/L: 17.5206 
 
 Surface and Volume Properties
  Accessible surface: 617.241  Positive charged surface: 423.376  Negative charged surface: 193.865  Volume: 317.625
  Hydrophobic surface: 178.002  Hydrophilic surface: 439.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.