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IFLAB-ZINC04243142

 MMsINC code: MMs02028317
Type: Neutral
Formula: C12H14N3+
SMILES:   [NH+]1(Cc2c([nH]nc2)C1)Cc1ccccc1
InChI:   InChI=1/C12H13N3/c1-2-4-10(5-3-1)7-15-8-11-6-13-14-12(11)9-15/h1-6H,7-9H2,(H,13,14)/p+1

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Potential Energy
Epot(MMFF94)=39.0548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.265 g/mol  logS: -1.7112  SlogP: 1.3076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923643  Sterimol/B1: 2.73142  Sterimol/B2: 3.47864  Sterimol/B3: 3.8745
  Sterimol/B4: 4.2542  Sterimol/L: 13.4002 
 
 Surface and Volume Properties
  Accessible surface: 422.672  Positive charged surface: 299.549  Negative charged surface: 123.122  Volume: 207.5
  Hydrophobic surface: 322.773  Hydrophilic surface: 99.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs02028318
IFLAB-ZINC04243142