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IBS-ZINC04733425

 MMsINC code: MMs01890769
Type: Neutral
Formula: C14H18N6O2
SMILES:   O=[N+]([O-])c1c(nn(C)c1N\N=C\c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C14H18N6O2/c1-10-13(20(21)22)14(19(4)17-10)16-15-9-11-5-7-12(8-6-11)18(2)3/h5-9,16H,1-4H3/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.338 g/mol  logS: -2.67925  SlogP: 2.50792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147122  Sterimol/B1: 3.03019  Sterimol/B2: 3.34811  Sterimol/B3: 3.49344
  Sterimol/B4: 5.39553  Sterimol/L: 17.2972 
 
 Surface and Volume Properties
  Accessible surface: 559.547  Positive charged surface: 364.656  Negative charged surface: 194.891  Volume: 286.125
  Hydrophobic surface: 423.67  Hydrophilic surface: 135.877
 
 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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Ions/Tautomers related molecules: no related molecules available.