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ASINEX-ZINC03647889

 MMsINC code: MMs00289472
Type: Ionized
Formula: C11H13N2O3-
SMILES:   O=C(NCCc1ccncc1)CCC(=O)[O-]
InChI:   InChI=1/C11H14N2O3/c14-10(1-2-11(15)16)13-8-5-9-3-6-12-7-4-9/h3-4,6-7H,1-2,5,8H2,(H,13,14)(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.236 g/mol  logS: -0.35447  SlogP: -0.72963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535218  Sterimol/B1: 2.4516  Sterimol/B2: 3.10413  Sterimol/B3: 3.55475
  Sterimol/B4: 4.8382  Sterimol/L: 16.0572 
 
 Surface and Volume Properties
  Accessible surface: 458.785  Positive charged surface: 303.354  Negative charged surface: 155.431  Volume: 210.5
  Hydrophobic surface: 289.988  Hydrophilic surface: 168.797
 
 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:


MMs00289471
ASINEX-ZINC03647889