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NCID-ZINC04353371

 MMsINC code: MMs02383748
Type: Neutral
Formula: C6H7N5
SMILES:   [nH]1ncc2c1nc(nc2N)C
InChI:   InChI=1/C6H7N5/c1-3-9-5(7)4-2-8-11-6(4)10-3/h2H,1H3,(H3,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.157 g/mol  logS: -1.35939  SlogP: 0.24352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190882  Sterimol/B1: 2.09884  Sterimol/B2: 2.51214  Sterimol/B3: 4.35151
  Sterimol/B4: 4.6584  Sterimol/L: 9.82691 
 
 Surface and Volume Properties
  Accessible surface: 321.054  Positive charged surface: 230.021  Negative charged surface: 86.2708  Volume: 135.75
  Hydrophobic surface: 152.641  Hydrophilic surface: 168.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.