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KEYORGANICS-ZINC01386199

 MMsINC code: MMs02096478
Type: Neutral
Formula: C14H13N3
SMILES:   n1n2C=C(C=Nc2cc1C)c1ccc(cc1)C
InChI:   InChI=1/C14H13N3/c1-10-3-5-12(6-4-10)13-8-15-14-7-11(2)16-17(14)9-13/h3-9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.279 g/mol  logS: -3.16924  SlogP: 3.21394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392146  Sterimol/B1: 2.69982  Sterimol/B2: 2.96239  Sterimol/B3: 3.10878
  Sterimol/B4: 4.26764  Sterimol/L: 15.645 
 
 Surface and Volume Properties
  Accessible surface: 462.576  Positive charged surface: 267.379  Negative charged surface: 195.197  Volume: 227.625
  Hydrophobic surface: 407.527  Hydrophilic surface: 55.049
 
 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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Ions/Tautomers related molecules: no related molecules available.