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PUBCHEM-ZINC06160109

 MMsINC code: MMs03571245
Type: Neutral
Formula: C14H15N3O2
SMILES:   OC1(N(CCC)C(=O)c2c1cccc2)c1[nH]ccn1
InChI:   InChI=1/C14H15N3O2/c1-2-9-17-12(18)10-5-3-4-6-11(10)14(17,19)13-15-7-8-16-13/h3-8,19H,2,9H2,1H3,(H,15,16)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -2.13376  SlogP: 1.7804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154267  Sterimol/B1: 3.33534  Sterimol/B2: 3.92627  Sterimol/B3: 4.03848
  Sterimol/B4: 7.06775  Sterimol/L: 12.8499 
 
 Surface and Volume Properties
  Accessible surface: 472.066  Positive charged surface: 302.794  Negative charged surface: 169.272  Volume: 247.125
  Hydrophobic surface: 338.549  Hydrophilic surface: 133.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.