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NCID-ZINC05385784

 MMsINC code: MMs02457472
Type: Neutral
Formula: C6H3N5O2
SMILES:   O1N2C(=NC1=O)c1nc[nH]c1N=C2
InChI:   InChI=1/C6H3N5O2/c12-6-10-5-3-4(8-1-7-3)9-2-11(5)13-6/h1-2H,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.123 g/mol  logS: -1.8698  SlogP: 0.1969  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.3242e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09908  Sterimol/B3: 2.45973
  Sterimol/B4: 5.16781  Sterimol/L: 10.908 
 
 Surface and Volume Properties
  Accessible surface: 317.443  Positive charged surface: 191.821  Negative charged surface: 125.622  Volume: 135
  Hydrophobic surface: 120.43  Hydrophilic surface: 197.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.