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ACDBLOCKS-ZINC04234705

 MMsINC code: MMs00001998
Type: Neutral
Formula: C13H15N3
SMILES:   [nH]1nc(cc1N)-c1cc2CCCCc2cc1
InChI:   InChI=1/C13H15N3/c14-13-8-12(15-16-13)11-6-5-9-3-1-2-4-10(9)7-11/h5-8H,1-4H2,(H3,14,15,16)

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Potential Energy
Epot(MMFF94)=48.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.284 g/mol  logS: -4.12448  SlogP: 2.53764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206698  Sterimol/B1: 2.88594  Sterimol/B2: 2.92319  Sterimol/B3: 2.98747
  Sterimol/B4: 5.33144  Sterimol/L: 14.5897 
 
 Surface and Volume Properties
  Accessible surface: 433.883  Positive charged surface: 292.052  Negative charged surface: 141.831  Volume: 218.125
  Hydrophobic surface: 309.07  Hydrophilic surface: 124.813
 
 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.