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CHEMBRIDGE-ZINC02910562

 MMsINC code: MMs00740624
Type: Neutral
Formula: C13H19N3O2
SMILES:   O1CCN(CC1)CCCNC(=O)c1cccnc1
InChI:   InChI=1/C13H19N3O2/c17-13(12-3-1-4-14-11-12)15-5-2-6-16-7-9-18-10-8-16/h1,3-4,11H,2,5-10H2,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.314 g/mol  logS: -0.66401  SlogP: 0.5337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278543  Sterimol/B1: 3.18316  Sterimol/B2: 3.18529  Sterimol/B3: 3.87402
  Sterimol/B4: 4.01418  Sterimol/L: 16.9949 
 
 Surface and Volume Properties
  Accessible surface: 504.274  Positive charged surface: 407.968  Negative charged surface: 96.3051  Volume: 250.625
  Hydrophobic surface: 430.566  Hydrophilic surface: 73.708
 
 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


MMs00740625
CHEMBRIDGE-ZINC02910562