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NCID-ZINC01757733

 MMsINC code: MMs02365541
Type: Neutral
Formula: C10H12N2O2
SMILES:   OC(=O)c1ccc(cc1)\C=N\N(C)C
InChI:   InChI=1/C10H12N2O2/c1-12(2)11-7-8-3-5-9(6-4-8)10(13)14/h3-7H,1-2H3,(H,13,14)/b11-7+

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Potential Energy
Epot(MMFF94)=57.5551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.218 g/mol  logS: -1.22803  SlogP: 1.2803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102089  Sterimol/B1: 2.37516  Sterimol/B2: 2.51425  Sterimol/B3: 2.92058
  Sterimol/B4: 4.82973  Sterimol/L: 13.9345 
 
 Surface and Volume Properties
  Accessible surface: 419.383  Positive charged surface: 295.786  Negative charged surface: 123.597  Volume: 192.375
  Hydrophobic surface: 302.308  Hydrophilic surface: 117.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02365542
NCID-ZINC01757733