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NCID-ZINC01652254

 MMsINC code: MMs02291527
Type: Tautomer
Formula: C11H10N6
SMILES:   [nH]1c2nc(nc(Nc3ccccc3)c2nc1)N
InChI:   InChI=1/C11H10N6/c12-11-16-9-8(13-6-14-9)10(17-11)15-7-4-2-1-3-5-7/h1-6H,(H4,12,13,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.243 g/mol  logS: -3.72614  SlogP: 1.6787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288418  Sterimol/B1: 2.66049  Sterimol/B2: 2.70747  Sterimol/B3: 4.24947
  Sterimol/B4: 4.9805  Sterimol/L: 13.2148 
 
 Surface and Volume Properties
  Accessible surface: 423.476  Positive charged surface: 299.183  Negative charged surface: 124.293  Volume: 204.625
  Hydrophobic surface: 254.919  Hydrophilic surface: 168.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Parent related molecule:


MMs02291526
NCID-ZINC01652254