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NCID-ZINC01653584

 MMsINC code: MMs02292572
Type: Neutral
Formula: C9H7N5
SMILES:   [nH]1nc2nc3c(nc2c1N)cccc3
InChI:   InChI=1/C9H7N5/c10-8-7-9(14-13-8)12-6-4-2-1-3-5(6)11-7/h1-4H,(H3,10,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.19 g/mol  logS: -2.2048  SlogP: 1.0883  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.05623e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09906  Sterimol/B3: 2.99076
  Sterimol/B4: 5.0034  Sterimol/L: 11.8291 
 
 Surface and Volume Properties
  Accessible surface: 360.57  Positive charged surface: 209.063  Negative charged surface: 151.507  Volume: 165.625
  Hydrophobic surface: 175.659  Hydrophilic surface: 184.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.