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IBS-ZINC05091072

 MMsINC code: MMs01921632
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+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.17 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: 0.0986925  Sterimol/B1: 2.79895  Sterimol/B2: 4.3548  Sterimol/B3: 4.95111
  Sterimol/B4: 8.70476  Sterimol/L: 14.4922 
 
 Surface and Volume Properties
  Accessible surface: 631.285  Positive charged surface: 429.858  Negative charged surface: 201.427  Volume: 337.875
  Hydrophobic surface: 392.073  Hydrophilic surface: 239.212
 
 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.