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CHEMSTAR-ZINC03011481

 MMsINC code: MMs01082639
Type: Ionized
Formula: C13H18N3O2+
SMILES:   Oc1ccc(cc1)\C=N\NC(=O)C[NH+]1CCCC1
InChI:   InChI=1/C13H17N3O2/c17-12-5-3-11(4-6-12)9-14-15-13(18)10-16-7-1-2-8-16/h3-6,9,17H,1-2,7-8,10H2,(H,15,18)/p+1/b14-9+

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Potential Energy
Epot(MMFF94)=60.9675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.306 g/mol  logS: -1.83418  SlogP: -0.479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315302  Sterimol/B1: 2.51304  Sterimol/B2: 2.95808  Sterimol/B3: 3.68565
  Sterimol/B4: 5.1506  Sterimol/L: 17.6651 
 
 Surface and Volume Properties
  Accessible surface: 515.602  Positive charged surface: 371.199  Negative charged surface: 144.402  Volume: 248.125
  Hydrophobic surface: 361.466  Hydrophilic surface: 154.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01082638
CHEMSTAR-ZINC03011481