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ASINEX-ZINC05018095

 MMsINC code: MMs00437115
Type: Ionized
Formula: C10H15N4O2+
SMILES:   O=C(NCCC[NH3+])c1ccc(nc1)\C=N/O
InChI:   InChI=1/C10H14N4O2/c11-4-1-5-12-10(15)8-2-3-9(7-14-16)13-6-8/h2-3,6-7,16H,1,4-5,11H2,(H,12,15)/p+1/b14-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.256 g/mol  logS: -0.11586  SlogP: -0.7485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441768  Sterimol/B1: 2.50303  Sterimol/B2: 3.15017  Sterimol/B3: 3.50758
  Sterimol/B4: 5.93543  Sterimol/L: 15.7132 
 
 Surface and Volume Properties
  Accessible surface: 463.568  Positive charged surface: 357.474  Negative charged surface: 106.093  Volume: 215
  Hydrophobic surface: 223.472  Hydrophilic surface: 240.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00437114
ASINEX-ZINC05018095