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ENAMINE-ZINC05902995

 MMsINC code: MMs01645056
Type: Tautomer
Formula: C23H17N5O3
SMILES:   O(C)c1ccc(cc1)-c1n[nH]c(c1-c1[nH]c2c(n1)cccc2)-c1ccc([N+](=O
)[O-])cc1
InChI:   InChI=1/C23H17N5O3/c1-31-17-12-8-15(9-13-17)22-20(23-24-18-4-2-3-5-19(18)25-23)21(26-27-22)14-6-10-16(11-7-14)28(29)30/h2-13H,1H3,(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.421 g/mol  logS: -8.55725  SlogP: 5.2038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390457  Sterimol/B1: 2.56032  Sterimol/B2: 3.67042  Sterimol/B3: 4.7971
  Sterimol/B4: 7.84789  Sterimol/L: 18.9903 
 
 Surface and Volume Properties
  Accessible surface: 649.472  Positive charged surface: 356.856  Negative charged surface: 292.617  Volume: 372.75
  Hydrophobic surface: 486.187  Hydrophilic surface: 163.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01645055
ENAMINE-ZINC05902995