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ASINEX-ZINC06677812

 MMsINC code: MMs00442212
Type: Neutral
Formula: C11H15N3O2
SMILES:   OC(=O)c1cc(ncc1)N1CCN(CC1)C
InChI:   InChI=1/C11H15N3O2/c1-13-4-6-14(7-5-13)10-8-9(11(15)16)2-3-12-10/h2-3,8H,4-7H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=84.8707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -0.38154  SlogP: 0.5316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367072  Sterimol/B1: 2.85983  Sterimol/B2: 3.20202  Sterimol/B3: 3.68485
  Sterimol/B4: 4.99361  Sterimol/L: 14.1981 
 
 Surface and Volume Properties
  Accessible surface: 432.747  Positive charged surface: 351.72  Negative charged surface: 81.0272  Volume: 213
  Hydrophobic surface: 311.498  Hydrophilic surface: 121.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.