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APOLLO-ZINC00158993

 MMsINC code: MMs00045261
Type: Neutral
Formula: C5H8N4O
SMILES:   O=C(NN)c1n(cnc1)C
InChI:   InChI=1/C5H8N4O/c1-9-3-7-2-4(9)5(10)8-6/h2-3H,6H2,1H3,(H,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.146 g/mol  logS: -0.26808  SlogP: -0.6172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253228  Sterimol/B1: 2.08343  Sterimol/B2: 2.09306  Sterimol/B3: 2.49685
  Sterimol/B4: 5.36391  Sterimol/L: 10.3431 
 
 Surface and Volume Properties
  Accessible surface: 314.669  Positive charged surface: 246.249  Negative charged surface: 68.4202  Volume: 128.25
  Hydrophobic surface: 162.99  Hydrophilic surface: 151.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.