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IBS-ZINC02363055

 MMsINC code: MMs01843783
Type: Neutral
Formula: C20H16N4O5
SMILES:   O(c1cc([N+](=O)[O-])ccc1)c1cc2c(cc1)C(=O)N(CCCn1ccnc1)C2=O
InChI:   InChI=1/C20H16N4O5/c25-19-17-6-5-16(29-15-4-1-3-14(11-15)24(27)28)12-18(17)20(26)23(19)9-2-8-22-10-7-21-13-22/h1,3-7,10-13H,2,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.371 g/mol  logS: -5.00201  SlogP: 3.5363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668723  Sterimol/B1: 3.38836  Sterimol/B2: 4.89165  Sterimol/B3: 4.89416
  Sterimol/B4: 5.46071  Sterimol/L: 17.8379 
 
 Surface and Volume Properties
  Accessible surface: 647.262  Positive charged surface: 366.92  Negative charged surface: 280.342  Volume: 347
  Hydrophobic surface: 453.546  Hydrophilic surface: 193.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.