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PUBCHEM-ZINC06071905

 MMsINC code: MMs03524770
Type: Neutral
Formula: C14H15N3O
SMILES:   O=Nc1ccc(NNc2ccccc2C)cc1C
InChI:   InChI=1/C14H15N3O/c1-10-5-3-4-6-13(10)16-15-12-7-8-14(17-18)11(2)9-12/h3-9,15-16H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.294 g/mol  logS: -3.2988  SlogP: 4.14034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00730483  Sterimol/B1: 2.09368  Sterimol/B2: 2.10534  Sterimol/B3: 2.51235
  Sterimol/B4: 6.76394  Sterimol/L: 14.7015 
 
 Surface and Volume Properties
  Accessible surface: 478.863  Positive charged surface: 243.555  Negative charged surface: 235.308  Volume: 242.75
  Hydrophobic surface: 456.165  Hydrophilic surface: 22.698
 
 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.