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CHEMBRIDGE-ZINC02027077

 MMsINC code: MMs00700648
Type: Neutral
Formula: C10H12N2O3
SMILES:   OC(=O)CCCNC(=O)c1ncccc1
InChI:   InChI=1/C10H12N2O3/c13-9(14)5-3-7-12-10(15)8-4-1-2-6-11-8/h1-2,4,6H,3,5,7H2,(H,12,15)(H,13,14)

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Potential Energy
Epot(MMFF94)=25.6632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -0.50532  SlogP: 0.6762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126027  Sterimol/B1: 2.37437  Sterimol/B2: 2.37648  Sterimol/B3: 3.45538
  Sterimol/B4: 4.66471  Sterimol/L: 15.4262 
 
 Surface and Volume Properties
  Accessible surface: 431.731  Positive charged surface: 286.045  Negative charged surface: 145.686  Volume: 193.875
  Hydrophobic surface: 269.301  Hydrophilic surface: 162.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00700649
CHEMBRIDGE-ZINC02027077