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ENAMINE-ZINC05695140

 MMsINC code: MMs01634619
Type: Neutral
Formula: C16H17N4O3+
SMILES:   O(C)c1cc(cc(OC)c1O)\C=N\Nc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C16H16N4O3/c1-22-13-7-10(8-14(23-2)15(13)21)9-17-20-16-18-11-5-3-4-6-12(11)19-16/h3-9,21H,1-2H3,(H2,18,19,20)/p+1/b17-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.337 g/mol  logS: -3.74277  SlogP: 2.1508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00407799  Sterimol/B1: 1.969  Sterimol/B2: 2.38924  Sterimol/B3: 2.39597
  Sterimol/B4: 8.74012  Sterimol/L: 18.0586 
 
 Surface and Volume Properties
  Accessible surface: 580.717  Positive charged surface: 438.086  Negative charged surface: 142.631  Volume: 295.25
  Hydrophobic surface: 408.956  Hydrophilic surface: 171.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs01634620
ENAMINE-ZINC05695140