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ENAMINE-ZINC03422573

 MMsINC code: MMs01432745
Type: Neutral
Formula: C14H19N3O2
SMILES:   OC(CNC(C)c1ccc(-n2ccnc2)cc1)CO
InChI:   InChI=1/C14H19N3O2/c1-11(16-8-14(19)9-18)12-2-4-13(5-3-12)17-7-6-15-10-17/h2-7,10-11,14,16,18-19H,8-9H2,1H3/t11-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=67.0133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -1.3696  SlogP: 0.9716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671328  Sterimol/B1: 2.36284  Sterimol/B2: 2.40562  Sterimol/B3: 4.60754
  Sterimol/B4: 6.01884  Sterimol/L: 17.1146 
 
 Surface and Volume Properties
  Accessible surface: 519.475  Positive charged surface: 359.849  Negative charged surface: 159.626  Volume: 262.75
  Hydrophobic surface: 358.009  Hydrophilic surface: 161.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01432746
ENAMINE-ZINC03422573