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NCID-ZINC01605925

 MMsINC code: MMs02258055
Type: Tautomer
Formula: C9H10N4
SMILES:   N(C(NC#N)=N)c1ccc(cc1)C
InChI:   InChI=1/C9H10N4/c1-7-2-4-8(5-3-7)13-9(11)12-6-10/h2-5H,1H3,(H3,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.50366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.207 g/mol  logS: -2.5362  SlogP: 1.41237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287696  Sterimol/B1: 2.45925  Sterimol/B2: 2.63205  Sterimol/B3: 3.64984
  Sterimol/B4: 3.96042  Sterimol/L: 13.4821 
 
 Surface and Volume Properties
  Accessible surface: 385.568  Positive charged surface: 233.027  Negative charged surface: 152.541  Volume: 174.375
  Hydrophobic surface: 216.846  Hydrophilic surface: 168.722
 
 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:


MMs02258054
NCID-ZINC01605925