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PUBCHEM-ZINC02575592

 MMsINC code: MMs02903526
Type: Neutral
Formula: C15H15N3O3
SMILES:   OC(=O)c1ncccc1C(=O)Nc1ccc(N(C)C)cc1
InChI:   InChI=1/C15H15N3O3/c1-18(2)11-7-5-10(6-8-11)17-14(19)12-4-3-9-16-13(12)15(20)21/h3-9H,1-2H3,(H,17,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.303 g/mol  logS: -2.14646  SlogP: 2.0981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761966  Sterimol/B1: 2.46988  Sterimol/B2: 3.6969  Sterimol/B3: 4.53453
  Sterimol/B4: 5.55735  Sterimol/L: 16.4212 
 
 Surface and Volume Properties
  Accessible surface: 522.635  Positive charged surface: 366.865  Negative charged surface: 155.77  Volume: 267.5
  Hydrophobic surface: 384.871  Hydrophilic surface: 137.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02903527
PUBCHEM-ZINC02575592