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NIH-ZINC04078443

 MMsINC code: MMs02530411
Type: Neutral
Formula: C14H17N3O2
SMILES:   O(C(=O)CCn1nc(cc1N)-c1ccccc1)CC
InChI:   InChI=1/C14H17N3O2/c1-2-19-14(18)8-9-17-13(15)10-12(16-17)11-6-4-3-5-7-11/h3-7,10H,2,8-9,15H2,1H3

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Potential Energy
Epot(MMFF94)=41.0256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -2.75955  SlogP: 2.3519  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0361826  Sterimol/B1: 2.29555  Sterimol/B2: 3.54631  Sterimol/B3: 4.41754
  Sterimol/B4: 6.42137  Sterimol/L: 17.6648 
 
 Surface and Volume Properties
  Accessible surface: 530.39  Positive charged surface: 338.772  Negative charged surface: 191.618  Volume: 258.625
  Hydrophobic surface: 396.062  Hydrophilic surface: 134.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.