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ENAMINE-ZINC03362624

 MMsINC code: MMs01396687
Type: Neutral
Formula: C15H13N3O3
SMILES:   O(C(=O)c1ccc(cc1)COn1nnc2c1cccc2)C
InChI:   InChI=1/C15H13N3O3/c1-20-15(19)12-8-6-11(7-9-12)10-21-18-14-5-3-2-4-13(14)16-17-18/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.287 g/mol  logS: -3.33308  SlogP: 2.1131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044709  Sterimol/B1: 3.14724  Sterimol/B2: 3.4781  Sterimol/B3: 4.2781
  Sterimol/B4: 5.07535  Sterimol/L: 17.8481 
 
 Surface and Volume Properties
  Accessible surface: 534.134  Positive charged surface: 304.821  Negative charged surface: 229.313  Volume: 262.25
  Hydrophobic surface: 423.797  Hydrophilic surface: 110.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.