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ASINEX-ZINC04942658

 MMsINC code: MMs00406932
Type: Ionized
Formula: C12H13N2O2-
SMILES:   O=C([O-])CCCc1nc2c(n1C)cccc2
InChI:   InChI=1/C12H14N2O2/c1-14-10-6-3-2-5-9(10)13-11(14)7-4-8-12(15)16/h2-3,5-6H,4,7-8H2,1H3,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.248 g/mol  logS: -1.90542  SlogP: 1.00507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642129  Sterimol/B1: 2.16037  Sterimol/B2: 2.8094  Sterimol/B3: 4.35529
  Sterimol/B4: 6.30455  Sterimol/L: 14.6534 
 
 Surface and Volume Properties
  Accessible surface: 435.095  Positive charged surface: 264.454  Negative charged surface: 170.641  Volume: 213.75
  Hydrophobic surface: 313.108  Hydrophilic surface: 121.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00406931
ASINEX-ZINC04942658