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CHEMDIV-ZINC00224574

 MMsINC code: MMs00844321
Type: Ionized
Formula: C11H16N3O3+
SMILES:   o1cccc1C(=O)N1CC[NH+](CC1)CC(=O)N
InChI:   InChI=1/C11H15N3O3/c12-10(15)8-13-3-5-14(6-4-13)11(16)9-2-1-7-17-9/h1-2,7H,3-6,8H2,(H2,12,15)/p+1

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Potential Energy
Epot(MMFF94)=56.8941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.267 g/mol  logS: -1.47749  SlogP: -1.8944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676388  Sterimol/B1: 2.5638  Sterimol/B2: 3.00734  Sterimol/B3: 3.75128
  Sterimol/B4: 5.37244  Sterimol/L: 14.6734 
 
 Surface and Volume Properties
  Accessible surface: 455.23  Positive charged surface: 317.156  Negative charged surface: 138.074  Volume: 225.875
  Hydrophobic surface: 288.364  Hydrophilic surface: 166.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00844320
CHEMDIV-ZINC00224574