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ENAMINE-ZINC05940025

 MMsINC code: MMs01648209
Type: Tautomer
Formula: C13H18N4O3
SMILES:   O=C(N)c1cc([N+](=O)[O-])c(N2CCN(CC2)CC)cc1
InChI:   InChI=1/C13H18N4O3/c1-2-15-5-7-16(8-6-15)11-4-3-10(13(14)18)9-12(11)17(19)20/h3-4,9H,2,5-8H2,1H3,(H2,14,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.312 g/mol  logS: -2.72858  SlogP: 0.8356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758936  Sterimol/B1: 2.66697  Sterimol/B2: 2.79035  Sterimol/B3: 4.52149
  Sterimol/B4: 6.51754  Sterimol/L: 15.7698 
 
 Surface and Volume Properties
  Accessible surface: 490.241  Positive charged surface: 323.36  Negative charged surface: 166.881  Volume: 256.125
  Hydrophobic surface: 284.589  Hydrophilic surface: 205.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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:


MMs01648208
ENAMINE-ZINC05940025