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IBS-ZINC05091077

 MMsINC code: MMs01921634
Type: Neutral
Formula: C17H22N6O4
SMILES:   O1C(CN(CC1C)c1nc(Nc2ccc(OC)cc2)c([N+](=O)[O-])c(n1)N)C
InChI:   InChI=1/C17H22N6O4/c1-10-8-22(9-11(2)27-10)17-20-15(18)14(23(24)25)16(21-17)19-12-4-6-13(26-3)7-5-12/h4-7,10-11H,8-9H2,1-3H3,(H3,18,19,20,21)/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.401 g/mol  logS: -4.56712  SlogP: 2.3328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658373  Sterimol/B1: 2.97593  Sterimol/B2: 3.76484  Sterimol/B3: 4.03762
  Sterimol/B4: 8.90471  Sterimol/L: 14.5094 
 
 Surface and Volume Properties
  Accessible surface: 610.83  Positive charged surface: 412.662  Negative charged surface: 198.167  Volume: 337.25
  Hydrophobic surface: 371.116  Hydrophilic surface: 239.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.