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ACDBLOCKS-ZINC04235074

 MMsINC code: MMs00002352
Type: Tautomer
Formula: C14H13N3
SMILES:   n1c2n(cc1-c1cc(C)c(cc1)C)C=CC=N2
InChI:   InChI=1/C14H13N3/c1-10-4-5-12(8-11(10)2)13-9-17-7-3-6-15-14(17)16-13/h3-9H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.279 g/mol  logS: -4.40612  SlogP: 3.35354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0079143  Sterimol/B1: 2.18485  Sterimol/B2: 2.51212  Sterimol/B3: 3.40786
  Sterimol/B4: 4.94705  Sterimol/L: 14.6583 
 
 Surface and Volume Properties
  Accessible surface: 452.625  Positive charged surface: 267.849  Negative charged surface: 184.776  Volume: 226.625
  Hydrophobic surface: 362.601  Hydrophilic surface: 90.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00002351
ACDBLOCKS-ZINC04235074