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NCID-ZINC01590039

 MMsINC code: MMs02245102
Type: Neutral
Formula: C6H5N5O
SMILES:   O=C1N(N)C=Nc2nccnc12
InChI:   InChI=1/C6H5N5O/c7-11-3-10-5-4(6(11)12)8-1-2-9-5/h1-3H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.14 g/mol  logS: -0.01556  SlogP: -0.5341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00465121  Sterimol/B1: 2.15401  Sterimol/B2: 2.1542  Sterimol/B3: 3.15483
  Sterimol/B4: 4.3984  Sterimol/L: 10.6316 
 
 Surface and Volume Properties
  Accessible surface: 311.829  Positive charged surface: 221.74  Negative charged surface: 90.0889  Volume: 135.625
  Hydrophobic surface: 114.323  Hydrophilic surface: 197.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.