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MAYBRIDGE-ZINC00111803

 MMsINC code: MMs02133609
Type: Neutral
Formula: C13H15N3O2
SMILES:   O(C(=O)c1cnn(c1C)-c1ccc(N)cc1)CC
InChI:   InChI=1/C13H15N3O2/c1-3-18-13(17)12-8-15-16(9(12)2)11-6-4-10(14)5-7-11/h4-8H,3,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=63.9905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -2.282  SlogP: 1.93962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223562  Sterimol/B1: 2.58723  Sterimol/B2: 2.87784  Sterimol/B3: 3.30314
  Sterimol/B4: 4.4059  Sterimol/L: 16.9206 
 
 Surface and Volume Properties
  Accessible surface: 482.934  Positive charged surface: 324.114  Negative charged surface: 158.82  Volume: 239.25
  Hydrophobic surface: 346.295  Hydrophilic surface: 136.639
 
 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.