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ACDBLOCKS-ZINC04234668

 MMsINC code: MMs00001970
Type: Neutral
Formula: C11H13N3
SMILES:   [nH]1nc(cc1N)-c1ccc(cc1)CC
InChI:   InChI=1/C11H13N3/c1-2-8-3-5-9(6-4-8)10-7-11(12)14-13-10/h3-7H,2H2,1H3,(H3,12,13,14)

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Potential Energy
Epot(MMFF94)=45.0194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.246 g/mol  logS: -3.23738  SlogP: 2.22127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278715  Sterimol/B1: 2.04882  Sterimol/B2: 3.35245  Sterimol/B3: 3.4442
  Sterimol/B4: 4.10563  Sterimol/L: 14.4165 
 
 Surface and Volume Properties
  Accessible surface: 410.933  Positive charged surface: 256.885  Negative charged surface: 154.048  Volume: 193.5
  Hydrophobic surface: 261.021  Hydrophilic surface: 149.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.