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PUBCHEM-ZINC02048236

 MMsINC code: MMs02865709
Type: Neutral
Formula: C12H17N3
SMILES:   [nH]1nc(c2c1cccc2)C(CN(C)C)C
InChI:   InChI=1/C12H17N3/c1-9(8-15(2)3)12-10-6-4-5-7-11(10)13-14-12/h4-7,9H,8H2,1-3H3,(H,13,14)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=47.9686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.289 g/mol  logS: -1.95521  SlogP: 2.228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119284  Sterimol/B1: 2.27633  Sterimol/B2: 3.28986  Sterimol/B3: 5.25898
  Sterimol/B4: 5.42925  Sterimol/L: 13.4387 
 
 Surface and Volume Properties
  Accessible surface: 437.42  Positive charged surface: 317.803  Negative charged surface: 115.424  Volume: 217.625
  Hydrophobic surface: 368.274  Hydrophilic surface: 69.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02865710
PUBCHEM-ZINC02048236