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NCID-ZINC04777743

 MMsINC code: MMs02404962
Type: Neutral
Formula: C12H16N2O
SMILES:   O=C1N2C(C3CC(CN(C3)C)C2)=CC=C1
InChI:   InChI=1/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=45.6536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.273 g/mol  logS: -1.1133  SlogP: 0.8502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.402598  Sterimol/B1: 2.46774  Sterimol/B2: 2.47571  Sterimol/B3: 5.47627
  Sterimol/B4: 5.74501  Sterimol/L: 10.3277 
 
 Surface and Volume Properties
  Accessible surface: 391.137  Positive charged surface: 302.227  Negative charged surface: 88.9101  Volume: 203.875
  Hydrophobic surface: 352.034  Hydrophilic surface: 39.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02404963
NCID-ZINC04777743