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CHEMBLOCK-ZINC00078826

 MMsINC code: MMs00494455
Type: Neutral
Formula: C15H12N4O5
SMILES:   O(C(=O)c1c2c(n(c1)C(=O)c1nn(cc1[N+](=O)[O-])C)cccc2)C
InChI:   InChI=1/C15H12N4O5/c1-17-8-12(19(22)23)13(16-17)14(20)18-7-10(15(21)24-2)9-5-3-4-6-11(9)18/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.284 g/mol  logS: -3.37893  SlogP: 2.1173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00864857  Sterimol/B1: 2.3783  Sterimol/B2: 2.51372  Sterimol/B3: 4.4367
  Sterimol/B4: 8.04991  Sterimol/L: 13.6106 
 
 Surface and Volume Properties
  Accessible surface: 535.618  Positive charged surface: 312.988  Negative charged surface: 217.593  Volume: 278.875
  Hydrophobic surface: 357.29  Hydrophilic surface: 178.328
 
 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.