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ASINEX-ZINC00347124

 MMsINC code: MMs00121953
Type: Neutral
Formula: C5H7N3O
SMILES:   O(C)c1nc(N)ccn1
InChI:   InChI=1/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.10023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.131 g/mol  logS: -0.972  SlogP: 0.0674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176928  Sterimol/B1: 2.37504  Sterimol/B2: 2.37506  Sterimol/B3: 3.003
  Sterimol/B4: 4.56075  Sterimol/L: 10.3591 
 
 Surface and Volume Properties
  Accessible surface: 297.775  Positive charged surface: 237.885  Negative charged surface: 59.8896  Volume: 116.75
  Hydrophobic surface: 174.724  Hydrophilic surface: 123.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.