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ENAMINE-ZINC02650027

 MMsINC code: MMs01274744
Type: Neutral
Formula: C17H13N3O6
SMILES:   O1c2c(cc([N+](=O)[O-])cc2CN2C(=O)c3c(cccc3N)C2=O)COC1
InChI:   InChI=1/C17H13N3O6/c18-13-3-1-2-12-14(13)17(22)19(16(12)21)6-9-4-11(20(23)24)5-10-7-25-8-26-15(9)10/h1-5H,6-8,18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.306 g/mol  logS: -4.23466  SlogP: 2.3725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116763  Sterimol/B1: 2.83545  Sterimol/B2: 3.86191  Sterimol/B3: 5.01276
  Sterimol/B4: 7.60787  Sterimol/L: 13.6007 
 
 Surface and Volume Properties
  Accessible surface: 541.383  Positive charged surface: 320.62  Negative charged surface: 220.763  Volume: 295.875
  Hydrophobic surface: 298.566  Hydrophilic surface: 242.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.