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CHEMDIV-ZINC04384592

 MMsINC code: MMs00935179
Type: Neutral
Formula: C14H15N3O
SMILES:   o1cccc1CNc1cc2ncn(c2cc1)CC
InChI:   InChI=1/C14H15N3O/c1-2-17-10-16-13-8-11(5-6-14(13)17)15-9-12-4-3-7-18-12/h3-8,10,15H,2,9H2,1H3

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Potential Energy
Epot(MMFF94)=41.2234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.294 g/mol  logS: -3.34173  SlogP: 3.7941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390285  Sterimol/B1: 2.20287  Sterimol/B2: 2.66516  Sterimol/B3: 3.66659
  Sterimol/B4: 5.40278  Sterimol/L: 15.8572 
 
 Surface and Volume Properties
  Accessible surface: 486.22  Positive charged surface: 303.397  Negative charged surface: 182.823  Volume: 242.75
  Hydrophobic surface: 401.459  Hydrophilic surface: 84.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.