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ASINEX-ZINC02383212

 MMsINC code: MMs00270663
Type: Ionized
Formula: C7H9N2O2-
SMILES:   O=C([O-])CCCn1ccnc1
InChI:   InChI=1/C7H10N2O2/c10-7(11)2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4H2,(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.99344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.161 g/mol  logS: -0.22309  SlogP: -0.3204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112045  Sterimol/B1: 2.84509  Sterimol/B2: 3.30302  Sterimol/B3: 3.472
  Sterimol/B4: 4.2261  Sterimol/L: 12.2177 
 
 Surface and Volume Properties
  Accessible surface: 346.427  Positive charged surface: 228.97  Negative charged surface: 117.457  Volume: 145.625
  Hydrophobic surface: 207.397  Hydrophilic surface: 139.03
 
 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:


MMs00270662
ASINEX-ZINC02383212