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NCID-ZINC05833953

 MMsINC code: MMs02504238
Type: Neutral
Formula: C12H18N5O7P
SMILES:   P(OCC1OC(n2c3N=C(NC(=O)c3nc2)NCC)CC1O)(O)(O)=O
InChI:   InChI=1/C12H18N5O7P/c1-2-13-12-15-10-9(11(19)16-12)14-5-17(10)8-3-6(18)7(24-8)4-23-25(20,21)22/h5-8,18H,2-4H2,1H3,(H2,20,21,22)(H2,13,15,16,19)/t6-,7+,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-40.8532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.278 g/mol  logS: -1.07877  SlogP: -1.9935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761307  Sterimol/B1: 2.54481  Sterimol/B2: 3.42744  Sterimol/B3: 4.78043
  Sterimol/B4: 8.18402  Sterimol/L: 16.8712 
 
 Surface and Volume Properties
  Accessible surface: 607.066  Positive charged surface: 399.359  Negative charged surface: 207.708  Volume: 300.875
  Hydrophobic surface: 244.093  Hydrophilic surface: 362.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02504239
NCID-ZINC05833953