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ASINEX-ZINC00249481

 MMsINC code: MMs00099238
Type: Neutral
Formula: C5H5N3O
SMILES:   O=Cc1cnc(nc1)N
InChI:   InChI=1/C5H5N3O/c6-5-7-1-4(3-9)2-8-5/h1-3H,(H2,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.26634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.115 g/mol  logS: -0.61647  SlogP: -0.1287  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.13515e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09843  Sterimol/B3: 2.43831
  Sterimol/B4: 4.83798  Sterimol/L: 9.83537 
 
 Surface and Volume Properties
  Accessible surface: 280.661  Positive charged surface: 211.96  Negative charged surface: 68.7006  Volume: 111.375
  Hydrophobic surface: 109.216  Hydrophilic surface: 171.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.