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PUBCHEM-ZINC04202347

 MMsINC code: MMs03098718
Type: Neutral
Formula: C11H12N2O2
SMILES:   OC(=O)C(N)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C11H12N2O2/c1-13-6-8(10(12)11(14)15)7-4-2-3-5-9(7)13/h2-6,10H,12H2,1H3,(H,14,15)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -1.22955  SlogP: 1.7174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130025  Sterimol/B1: 2.34442  Sterimol/B2: 3.01515  Sterimol/B3: 3.66358
  Sterimol/B4: 7.74904  Sterimol/L: 10.7505 
 
 Surface and Volume Properties
  Accessible surface: 403.57  Positive charged surface: 255.631  Negative charged surface: 143.189  Volume: 198.125
  Hydrophobic surface: 252.061  Hydrophilic surface: 151.509
 
 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


MMs03098719
PUBCHEM-ZINC04202347