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NCID-ZINC04821864

 MMsINC code: MMs02409485
Type: Neutral
Formula: C8H10N2O
SMILES:   O\N=C(\C)/c1ccc(N)cc1
InChI:   InChI=1/C8H10N2O/c1-6(10-11)7-2-4-8(9)5-3-7/h2-5,11H,9H2,1H3/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.181 g/mol  logS: -1.23325  SlogP: 1.467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010732  Sterimol/B1: 2.10287  Sterimol/B2: 2.33493  Sterimol/B3: 2.5123
  Sterimol/B4: 4.92767  Sterimol/L: 11.4223 
 
 Surface and Volume Properties
  Accessible surface: 344.997  Positive charged surface: 216.184  Negative charged surface: 128.813  Volume: 152
  Hydrophobic surface: 208.759  Hydrophilic surface: 136.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.