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APOLLO-ZINC00049583

 MMsINC code: MMs00042184
Type: Neutral
Formula: C11H14N2O
SMILES:   O=C1N2C(C3CC(C2)CNC3)=CC=C1
InChI:   InChI=1/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=40.7489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.246 g/mol  logS: -0.98235  SlogP: 0.508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243656  Sterimol/B1: 3.14704  Sterimol/B2: 3.64567  Sterimol/B3: 3.73139
  Sterimol/B4: 5.02502  Sterimol/L: 10.139 
 
 Surface and Volume Properties
  Accessible surface: 361.426  Positive charged surface: 260.646  Negative charged surface: 100.78  Volume: 185.25
  Hydrophobic surface: 306.562  Hydrophilic surface: 54.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00042185
APOLLO-ZINC00049583