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AURORAFEINCHEMIE-ZINC05025518

 MMsINC code: MMs00472048
Type: Ionized
Formula: C14H18N3O2+
SMILES:   O1c2c(C=C(\C=N\NC(=O)C([NH3+])C)C1C)cccc2
InChI:   InChI=1/C14H17N3O2/c1-9(15)14(18)17-16-8-12-7-11-5-3-4-6-13(11)19-10(12)2/h3-10H,15H2,1-2H3,(H,17,18)/p+1/b16-8+/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.317 g/mol  logS: -2.80627  SlogP: 0.5833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290649  Sterimol/B1: 2.35167  Sterimol/B2: 2.55377  Sterimol/B3: 3.57129
  Sterimol/B4: 7.32137  Sterimol/L: 16.5625 
 
 Surface and Volume Properties
  Accessible surface: 522.617  Positive charged surface: 351.792  Negative charged surface: 170.825  Volume: 260.875
  Hydrophobic surface: 337.337  Hydrophilic surface: 185.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00472047
AURORAFEINCHEMIE-ZINC05025518