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IBS-ZINC04817413

 MMsINC code: MMs01898525
Type: Neutral
Formula: C18H19N5O3
SMILES:   o1nc2c(n1)c(N1CCCC1)cc(Nc1ccc(cc1C)C)c2[N+](=O)[O-]
InChI:   InChI=1/C18H19N5O3/c1-11-5-6-13(12(2)9-11)19-14-10-15(22-7-3-4-8-22)16-17(21-26-20-16)18(14)23(24)25/h5-6,9-10,19H,3-4,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.382 g/mol  logS: -5.36426  SlogP: 4.09164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13577  Sterimol/B1: 3.01606  Sterimol/B2: 4.15241  Sterimol/B3: 4.33116
  Sterimol/B4: 8.08972  Sterimol/L: 14.1653 
 
 Surface and Volume Properties
  Accessible surface: 561.488  Positive charged surface: 324.914  Negative charged surface: 236.573  Volume: 320.125
  Hydrophobic surface: 368.44  Hydrophilic surface: 193.048
 
 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.