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NCID-ZINC04772190

MMsINC code: MMs02403008

Type: Neutral
Formula: C17H15N3
SMILES:   [nH]1nc(c2CCCc3c(-c12)cccc3)-c1cccnc1
InChI:   InChI=1/C17H15N3/c1-2-8-14-12(5-1)6-3-9-15-16(19-20-17(14)15)13-7-4-10-18-11-13/h1-2,4-5,7-8,10-11H,3,6,9H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.7372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.328 g/mol  logS: -4.40071  SlogP: 3.62734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559158  Sterimol/B1: 2.55756  Sterimol/B2: 3.85649  Sterimol/B3: 4.23384
  Sterimol/B4: 4.31791  Sterimol/L: 14.9178 
 
 Surface and Volume Properties
  Accessible surface: 472.402  Positive charged surface: 310.539  Negative charged surface: 161.863  Volume: 259.25
  Hydrophobic surface: 397.804  Hydrophilic surface: 74.598
 
 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: no related molecules available.