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ASINEX-ZINC00267962

 MMsINC code: MMs00103679
Type: Ionized
Formula: C10H11N2O3-
SMILES:   O=C(NCc1cccnc1)CCC(=O)[O-]
InChI:   InChI=1/C10H12N2O3/c13-9(3-4-10(14)15)12-7-8-2-1-5-11-6-8/h1-2,5-6H,3-4,7H2,(H,12,13)(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.90879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.209 g/mol  logS: -0.293  SlogP: -0.5057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839165  Sterimol/B1: 2.72233  Sterimol/B2: 2.95383  Sterimol/B3: 3.79628
  Sterimol/B4: 4.58125  Sterimol/L: 14.2389 
 
 Surface and Volume Properties
  Accessible surface: 427.791  Positive charged surface: 265.852  Negative charged surface: 161.939  Volume: 193.625
  Hydrophobic surface: 257.671  Hydrophilic surface: 170.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00103678
ASINEX-ZINC00267962