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CHEMBRIDGE-ZINC00295293

 MMsINC code: MMs00602887
Type: Tautomer
Formula: C9H10N4
SMILES:   N(Cc1ccccc1)C(NC#N)=N
InChI:   InChI=1/C9H10N4/c10-7-13-9(11)12-6-8-4-2-1-3-5-8/h1-5H,6H2,(H3,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.7624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.207 g/mol  logS: -2.00632  SlogP: 1.04805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10495  Sterimol/B1: 2.77536  Sterimol/B2: 3.61741  Sterimol/B3: 3.61903
  Sterimol/B4: 3.78533  Sterimol/L: 14.0812 
 
 Surface and Volume Properties
  Accessible surface: 394.22  Positive charged surface: 227.707  Negative charged surface: 166.512  Volume: 174
  Hydrophobic surface: 214.553  Hydrophilic surface: 179.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs00602886
CHEMBRIDGE-ZINC00295293