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IBS-ZINC04438112

 MMsINC code: MMs01886130
Type: Neutral
Formula: C22H15N3O4
SMILES:   Oc1cc(N2C(=Nc3c(cccc3)C2=O)\C=C\c2ccc([N+](=O)[O-])cc2)ccc1
InChI:   InChI=1/C22H15N3O4/c26-18-5-3-4-17(14-18)24-21(23-20-7-2-1-6-19(20)22(24)27)13-10-15-8-11-16(12-9-15)25(28)29/h1-14,26H/b13-10+

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Potential Energy
Epot(MMFF94)=122.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.379 g/mol  logS: -6.61132  SlogP: 4.7042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515372  Sterimol/B1: 3.58864  Sterimol/B2: 3.75048  Sterimol/B3: 4.00171
  Sterimol/B4: 8.82519  Sterimol/L: 17.6156 
 
 Surface and Volume Properties
  Accessible surface: 630.339  Positive charged surface: 302.719  Negative charged surface: 327.62  Volume: 348.875
  Hydrophobic surface: 456.839  Hydrophilic surface: 173.5
 
 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.