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COMGENEX-ZINC06764670

 MMsINC code: MMs01200092
Type: Neutral
Formula: C14H17N3O2
SMILES:   O(C)c1ccc(-n2ncc(C(=O)N(C)C)c2C)cc1
InChI:   InChI=1/C14H17N3O2/c1-10-13(14(18)16(2)3)9-15-17(10)11-5-7-12(19-4)8-6-11/h5-9H,1-4H3

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Potential Energy
Epot(MMFF94)=84.8043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -1.9427  SlogP: 1.89112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336981  Sterimol/B1: 2.28441  Sterimol/B2: 2.37984  Sterimol/B3: 3.85215
  Sterimol/B4: 5.62242  Sterimol/L: 16.8244 
 
 Surface and Volume Properties
  Accessible surface: 498.047  Positive charged surface: 368.462  Negative charged surface: 129.585  Volume: 257
  Hydrophobic surface: 439.794  Hydrophilic surface: 58.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.