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PUBCHEM-ZINC05011406

 MMsINC code: MMs03189192
Type: Neutral
Formula: C12H14N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2c(C#N)c1N
InChI:   InChI=1/C12H14N6O4/c13-1-4-6-9(14)16-3-17-11(6)18(10(4)15)12-8(21)7(20)5(2-19)22-12/h3,5,7-8,12,19-21H,2,15H2,(H2,14,16,17)/t5-,7+,8-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.282 g/mol  logS: -1.68851  SlogP: -1.82562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902575  Sterimol/B1: 2.39552  Sterimol/B2: 3.23211  Sterimol/B3: 3.53096
  Sterimol/B4: 7.72959  Sterimol/L: 12.6166 
 
 Surface and Volume Properties
  Accessible surface: 472.984  Positive charged surface: 342.427  Negative charged surface: 125.357  Volume: 256.125
  Hydrophobic surface: 130.518  Hydrophilic surface: 342.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.