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ENAMINE-ZINC03422573

 MMsINC code: MMs01432746
Type: Ionized
Formula: C14H20N3O2+
SMILES:   OC(C[NH2+]C(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/p+1/t11-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=50.0459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -1.34521  SlogP: -0.0546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718566  Sterimol/B1: 2.03033  Sterimol/B2: 3.12181  Sterimol/B3: 3.98005
  Sterimol/B4: 6.46899  Sterimol/L: 17.1963 
 
 Surface and Volume Properties
  Accessible surface: 517.509  Positive charged surface: 370.431  Negative charged surface: 147.078  Volume: 267.625
  Hydrophobic surface: 359.291  Hydrophilic surface: 158.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs01432745
ENAMINE-ZINC03422573