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NCID-ZINC01731582

 MMsINC code: MMs02354401
Type: Neutral
Formula: C7H5N3O
SMILES:   O=Cc1c2nccnc2[nH]c1
InChI:   InChI=1/C7H5N3O/c11-4-5-3-10-7-6(5)8-1-2-9-7/h1-4H,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.137 g/mol  logS: -0.84303  SlogP: 0.7704  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.85838e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09866  Sterimol/B3: 2.83656
  Sterimol/B4: 5.12087  Sterimol/L: 10.458 
 
 Surface and Volume Properties
  Accessible surface: 306.229  Positive charged surface: 217.616  Negative charged surface: 88.6128  Volume: 132.125
  Hydrophobic surface: 156.786  Hydrophilic surface: 149.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.