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NANOSIN-ZINC03895449

 MMsINC code: MMs02203138
Type: Neutral
Formula: C8H7N5O
SMILES:   o1nc(N=Nc2ccccc2)c(n1)N
InChI:   InChI=1/C8H7N5O/c9-7-8(13-14-12-7)11-10-6-4-2-1-3-5-6/h1-5H,(H2,9,12)/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.178 g/mol  logS: -2.26025  SlogP: 2.0672  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.97161e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09918  Sterimol/B3: 3.41526
  Sterimol/B4: 4.44022  Sterimol/L: 12.7306 
 
 Surface and Volume Properties
  Accessible surface: 385.825  Positive charged surface: 209.225  Negative charged surface: 176.6  Volume: 166.5
  Hydrophobic surface: 215.261  Hydrophilic surface: 170.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.