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IBS-ZINC02373013

 MMsINC code: MMs01846394
Type: Neutral
Formula: C18H16N4O4
SMILES:   o1nc(nc1CCC(=O)Nc1cc([N+](=O)[O-])ccc1)-c1cc(ccc1)C
InChI:   InChI=1/C18H16N4O4/c1-12-4-2-5-13(10-12)18-20-17(26-21-18)9-8-16(23)19-14-6-3-7-15(11-14)22(24)25/h2-7,10-11H,8-9H2,1H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=96.0241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.35 g/mol  logS: -6.36126  SlogP: 3.52449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294785  Sterimol/B1: 3.22371  Sterimol/B2: 3.48877  Sterimol/B3: 3.71816
  Sterimol/B4: 5.26463  Sterimol/L: 21.3542 
 
 Surface and Volume Properties
  Accessible surface: 619.798  Positive charged surface: 322.893  Negative charged surface: 296.905  Volume: 316.25
  Hydrophobic surface: 449.186  Hydrophilic surface: 170.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.