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NCID-ZINC01725078

 MMsINC code: MMs02348970
Type: Neutral
Formula: C10H12N2O2
SMILES:   O(\N=C(\N)/CC)C(=O)c1ccccc1
InChI:   InChI=1/C10H12N2O2/c1-2-9(11)12-14-10(13)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.218 g/mol  logS: -2.36946  SlogP: 1.5256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105201  Sterimol/B1: 2.37507  Sterimol/B2: 2.37572  Sterimol/B3: 2.61058
  Sterimol/B4: 5.29177  Sterimol/L: 13.7067 
 
 Surface and Volume Properties
  Accessible surface: 414.2  Positive charged surface: 258.303  Negative charged surface: 155.897  Volume: 189.125
  Hydrophobic surface: 287.837  Hydrophilic surface: 126.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.