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MAYBRIDGE-ZINC00151061

MMsINC code: MMs02141716

Type: Neutral
Formula: C14H15N3O
SMILES:   O=C(NCCc1ccncc1)c1ccccc1N
InChI:   InChI=1/C14H15N3O/c15-13-4-2-1-3-12(13)14(18)17-10-7-11-5-8-16-9-6-11/h1-6,8-9H,7,10,15H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.3303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.294 g/mol  logS: -1.82312  SlogP: 1.63627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526912  Sterimol/B1: 2.54819  Sterimol/B2: 3.58721  Sterimol/B3: 3.65934
  Sterimol/B4: 6.05321  Sterimol/L: 15.7118 
 
 Surface and Volume Properties
  Accessible surface: 486.992  Positive charged surface: 331.517  Negative charged surface: 155.475  Volume: 240.625
  Hydrophobic surface: 384.492  Hydrophilic surface: 102.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.