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IBS-ZINC06661908

 MMsINC code: MMs01962289
Type: Neutral
Formula: C13H15N3O
SMILES:   O=C(NCCc1[nH]cnc1)Cc1ccccc1
InChI:   InChI=1/C13H15N3O/c17-13(8-11-4-2-1-3-5-11)15-7-6-12-9-14-10-16-12/h1-5,9-10H,6-8H2,(H,14,16)(H,15,17)

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Potential Energy
Epot(MMFF94)=39.1082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.283 g/mol  logS: -2.17899  SlogP: 1.31104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068359  Sterimol/B1: 2.13602  Sterimol/B2: 3.56658  Sterimol/B3: 3.88187
  Sterimol/B4: 4.59621  Sterimol/L: 15.9882 
 
 Surface and Volume Properties
  Accessible surface: 485.109  Positive charged surface: 351.211  Negative charged surface: 133.898  Volume: 230.375
  Hydrophobic surface: 392.927  Hydrophilic surface: 92.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01962290
IBS-ZINC06661908