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ENAMINE-ZINC00333128

 MMsINC code: MMs01228462
Type: Neutral
Formula: C14H13N3
SMILES:   [nH]1c2c(nc1-c1ncc(cc1)CC)cccc2
InChI:   InChI=1/C14H13N3/c1-2-10-7-8-13(15-9-10)14-16-11-5-3-4-6-12(11)17-14/h3-9H,2H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.279 g/mol  logS: -3.87659  SlogP: 3.18727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193861  Sterimol/B1: 2.02943  Sterimol/B2: 3.43603  Sterimol/B3: 3.82292
  Sterimol/B4: 4.08977  Sterimol/L: 15.7847 
 
 Surface and Volume Properties
  Accessible surface: 460.225  Positive charged surface: 292.104  Negative charged surface: 168.121  Volume: 225.125
  Hydrophobic surface: 380.266  Hydrophilic surface: 79.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01228463
ENAMINE-ZINC00333128