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MAYBRIDGE-ZINC00150483

 MMsINC code: MMs02141583
Type: Neutral
Formula: C15H17N3O2
SMILES:   O1CCN(CC1)CC(=O)Nc1c2ncccc2ccc1
InChI:   InChI=1/C15H17N3O2/c19-14(11-18-7-9-20-10-8-18)17-13-5-1-3-12-4-2-6-16-15(12)13/h1-6H,7-11H2,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -2.36488  SlogP: 1.5055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521236  Sterimol/B1: 2.54216  Sterimol/B2: 2.70762  Sterimol/B3: 4.46649
  Sterimol/B4: 7.09636  Sterimol/L: 15.7569 
 
 Surface and Volume Properties
  Accessible surface: 506.49  Positive charged surface: 382.541  Negative charged surface: 118.452  Volume: 262.375
  Hydrophobic surface: 443.717  Hydrophilic surface: 62.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02141584
MAYBRIDGE-ZINC00150483