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SPECS-ZINC00482073

 MMsINC code: MMs03933021
Type: Neutral
Formula: C10H10N2O3
SMILES:   Oc1nn(c2c1cccc2)C(OCC)=O
InChI:   InChI=1/C10H10N2O3/c1-2-15-10(14)12-8-6-4-3-5-7(8)9(13)11-12/h3-6H,2H2,1H3,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.201 g/mol  logS: -2.30226  SlogP: 1.7465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143771  Sterimol/B1: 2.40775  Sterimol/B2: 2.44917  Sterimol/B3: 4.64525
  Sterimol/B4: 4.72641  Sterimol/L: 13.6981 
 
 Surface and Volume Properties
  Accessible surface: 408.807  Positive charged surface: 243.331  Negative charged surface: 159.938  Volume: 188
  Hydrophobic surface: 262.04  Hydrophilic surface: 146.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.