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ACROSORGANICS-ZINC00163699

 MMsINC code: MMs00006084
Type: Neutral
Formula: C5H5N5
SMILES:   [nH]1nc2ncnc(N)c2c1
InChI:   InChI=1/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.13 g/mol  logS: -1.3671  SlogP: -0.0649  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.02645e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09848  Sterimol/B3: 3.2267
  Sterimol/B4: 4.67137  Sterimol/L: 8.85377 
 
 Surface and Volume Properties
  Accessible surface: 285.286  Positive charged surface: 187.531  Negative charged surface: 91.9194  Volume: 119.375
  Hydrophobic surface: 44.7752  Hydrophilic surface: 240.5108
 
 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.