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NCID-ZINC01620111

 MMsINC code: MMs02268380
Type: Neutral
Formula: C10H10N2O
SMILES:   o1c2c(cccc2)c(C)c1C(N)=N
InChI:   InChI=1/C10H10N2O/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H3,11,12)

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Potential Energy
Epot(MMFF94)=28.4663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.203 g/mol  logS: -3.59648  SlogP: 2.02529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880765  Sterimol/B1: 3.28243  Sterimol/B2: 3.33005  Sterimol/B3: 3.4047
  Sterimol/B4: 4.94058  Sterimol/L: 11.4811 
 
 Surface and Volume Properties
  Accessible surface: 374.379  Positive charged surface: 223.715  Negative charged surface: 145.203  Volume: 170.875
  Hydrophobic surface: 241.634  Hydrophilic surface: 132.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02268381
NCID-ZINC01620111