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NANOSIN-ZINC01514658

 MMsINC code: MMs02198296
Type: Tautomer
Formula: C12H10N4
SMILES:   [nH]1cc-2nc(nc-2cc1)-c1nc(ccc1)C
InChI:   InChI=1/C12H10N4/c1-8-3-2-4-10(14-8)12-15-9-5-6-13-7-11(9)16-12/h2-7,13H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.24 g/mol  logS: -2.25615  SlogP: 2.27992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00486773  Sterimol/B1: 2.09984  Sterimol/B2: 2.37145  Sterimol/B3: 2.51226
  Sterimol/B4: 6.09183  Sterimol/L: 13.5156 
 
 Surface and Volume Properties
  Accessible surface: 430.499  Positive charged surface: 244.532  Negative charged surface: 185.967  Volume: 203
  Hydrophobic surface: 351.678  Hydrophilic surface: 78.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02198294
NANOSIN-ZINC01514658