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KEYORGANICS-ZINC01398624

 MMsINC code: MMs02104993
Type: Neutral
Formula: C11H12N2O2
SMILES:   OC(=O)C1NN=C(C1)c1ccc(cc1)C
InChI:   InChI=1/C11H12N2O2/c1-7-2-4-8(5-3-7)9-6-10(11(14)15)13-12-9/h2-5,10,13H,6H2,1H3,(H,14,15)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=62.0643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -1.98237  SlogP: 1.14562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399534  Sterimol/B1: 3.16626  Sterimol/B2: 3.18217  Sterimol/B3: 3.33624
  Sterimol/B4: 4.20058  Sterimol/L: 13.6041 
 
 Surface and Volume Properties
  Accessible surface: 420.278  Positive charged surface: 250.81  Negative charged surface: 169.469  Volume: 196.625
  Hydrophobic surface: 266.939  Hydrophilic surface: 153.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02104994
KEYORGANICS-ZINC01398624