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APOLLO-ZINC00784780

 MMsINC code: MMs00048909
Type: Neutral
Formula: C12H12N2O
SMILES:   O=Cc1cc2c(nc1N(C)C)cccc2
InChI:   InChI=1/C12H12N2O/c1-14(2)12-10(8-15)7-9-5-3-4-6-11(9)13-12/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.241 g/mol  logS: -2.2182  SlogP: 2.1133  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.093252  Sterimol/B1: 2.41174  Sterimol/B2: 3.14109  Sterimol/B3: 4.71994
  Sterimol/B4: 6.49839  Sterimol/L: 11.8047 
 
 Surface and Volume Properties
  Accessible surface: 407.041  Positive charged surface: 282.145  Negative charged surface: 119.756  Volume: 201.375
  Hydrophobic surface: 341.847  Hydrophilic surface: 65.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.