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IBS-ZINC01901746

 MMsINC code: MMs01780297
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)=37.9382 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: 0.0405071  Sterimol/B1: 2.50356  Sterimol/B2: 3.04537  Sterimol/B3: 3.73881
  Sterimol/B4: 5.24582  Sterimol/L: 16.6971 
 
 Surface and Volume Properties
  Accessible surface: 471.535  Positive charged surface: 354.665  Negative charged surface: 116.869  Volume: 216.625
  Hydrophobic surface: 225.151  Hydrophilic surface: 246.384
 
 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:


MMs01780296
IBS-ZINC01901746