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PUBCHEM-ZINC06393819

 MMsINC code: MMs03704635
Type: Neutral
Formula: C11H16N5O5P
SMILES:   P(OCC1CC(n2c3ncnc(N)c3nc2)CC1O)(O)(O)=O
InChI:   InChI=1/C11H16N5O5P/c12-10-9-11(14-4-13-10)16(5-15-9)7-1-6(8(17)2-7)3-21-22(18,19)20/h4-8,17H,1-3H2,(H2,12,13,14)(H2,18,19,20)/t6-,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-24.9474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.253 g/mol  logS: -1.4093  SlogP: -1.1449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683481  Sterimol/B1: 2.27027  Sterimol/B2: 3.11094  Sterimol/B3: 4.55507
  Sterimol/B4: 5.03366  Sterimol/L: 17.3138 
 
 Surface and Volume Properties
  Accessible surface: 544.648  Positive charged surface: 377.401  Negative charged surface: 167.247  Volume: 266.625
  Hydrophobic surface: 187.97  Hydrophilic surface: 356.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03704636
PUBCHEM-ZINC06393819