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AURORAFEINCHEMIE-ZINC03958070

 MMsINC code: MMs00459367
Type: Neutral
Formula: C23H17N5O3
SMILES:   O=C1N(c2c(-c3nn(Nc4ccc([N+](=O)[O-])cc4)c(c13)C)cccc2)c1cccc
c1
InChI:   InChI=1/C23H17N5O3/c1-15-21-22(25-27(15)24-16-11-13-18(14-12-16)28(30)31)19-9-5-6-10-20(19)26(23(21)29)17-7-3-2-4-8-17/h2-14,24H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.421 g/mol  logS: -6.77724  SlogP: 4.93382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344326  Sterimol/B1: 1.969  Sterimol/B2: 3.5456  Sterimol/B3: 3.74425
  Sterimol/B4: 9.73608  Sterimol/L: 19.7618 
 
 Surface and Volume Properties
  Accessible surface: 651.037  Positive charged surface: 324.488  Negative charged surface: 326.549  Volume: 373.875
  Hydrophobic surface: 508.182  Hydrophilic surface: 142.855
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.