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PUBCHEM-ZINC02512149

 MMsINC code: MMs02891060
Type: Neutral
Formula: C14H17N3O
SMILES:   O=C(N1CCN(CC1)C)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C14H17N3O/c1-16-6-8-17(9-7-16)14(18)13-10-11-4-2-3-5-12(11)15-13/h2-5,10,15H,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -1.91457  SlogP: 1.5555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647315  Sterimol/B1: 2.5387  Sterimol/B2: 2.56251  Sterimol/B3: 4.12682
  Sterimol/B4: 5.97919  Sterimol/L: 14.8944 
 
 Surface and Volume Properties
  Accessible surface: 470.604  Positive charged surface: 333.077  Negative charged surface: 131.814  Volume: 242.25
  Hydrophobic surface: 418.279  Hydrophilic surface: 52.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02891061
PUBCHEM-ZINC02512149