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CHEMBRIDGE-ZINC02845821

 MMsINC code: MMs00725795
Type: Tautomer
Formula: C14H15N5
SMILES:   n1n(c(\N=C/N(C)C)c(c1)C#N)-c1ccc(cc1)C
InChI:   InChI=1/C14H15N5/c1-11-4-6-13(7-5-11)19-14(16-10-18(2)3)12(8-15)9-17-19/h4-7,9-10H,1-3H3/b16-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.309 g/mol  logS: -2.76205  SlogP: 2.2738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890805  Sterimol/B1: 3.50725  Sterimol/B2: 3.52677  Sterimol/B3: 4.38195
  Sterimol/B4: 5.54723  Sterimol/L: 13.9228 
 
 Surface and Volume Properties
  Accessible surface: 470.121  Positive charged surface: 308.238  Negative charged surface: 161.883  Volume: 252.125
  Hydrophobic surface: 362.398  Hydrophilic surface: 107.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00725794
CHEMBRIDGE-ZINC02845821