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CHEMDIV-ZINC00224574

 MMsINC code: MMs00844320
Type: Neutral
Formula: C11H15N3O3
SMILES:   o1cccc1C(=O)N1CCN(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)

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Potential Energy
Epot(MMFF94)=86.1178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.259 g/mol  logS: -1.50188  SlogP: -0.4773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054814  Sterimol/B1: 2.53953  Sterimol/B2: 3.346  Sterimol/B3: 3.7806
  Sterimol/B4: 5.67337  Sterimol/L: 14.2145 
 
 Surface and Volume Properties
  Accessible surface: 449.334  Positive charged surface: 311.381  Negative charged surface: 137.953  Volume: 220
  Hydrophobic surface: 308.084  Hydrophilic surface: 141.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00844321
CHEMDIV-ZINC00224574