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ASINEX-ZINC04384379

 MMsINC code: MMs00329065
Type: Ionized
Formula: C8H11N2O2-
SMILES:   O=C([O-])CCCn1ccnc1C
InChI:   InChI=1/C8H12N2O2/c1-7-9-4-6-10(7)5-2-3-8(11)12/h4,6H,2-3,5H2,1H3,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.32292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.188 g/mol  logS: -0.21538  SlogP: -0.01198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116662  Sterimol/B1: 2.05184  Sterimol/B2: 3.0941  Sterimol/B3: 3.64726
  Sterimol/B4: 6.06133  Sterimol/L: 11.9934 
 
 Surface and Volume Properties
  Accessible surface: 372.467  Positive charged surface: 235.627  Negative charged surface: 136.84  Volume: 163.625
  Hydrophobic surface: 235.863  Hydrophilic surface: 136.604
 
 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:


MMs00329064
ASINEX-ZINC04384379