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ASINEX-ZINC04992768

 MMsINC code: MMs00424952
Type: Neutral
Formula: C6H7N3O
SMILES:   O=Cc1cnc(nc1)NC
InChI:   InChI=1/C6H7N3O/c1-7-6-8-2-5(4-10)3-9-6/h2-4H,1H3,(H,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.77609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.142 g/mol  logS: -0.69205  SlogP: 0.3308  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0147309  Sterimol/B1: 2.37461  Sterimol/B2: 2.37539  Sterimol/B3: 3.1864
  Sterimol/B4: 4.01839  Sterimol/L: 11.0759 
 
 Surface and Volume Properties
  Accessible surface: 317.955  Positive charged surface: 265.473  Negative charged surface: 52.4825  Volume: 131.875
  Hydrophobic surface: 196.266  Hydrophilic surface: 121.689
 
 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.