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NANOSIN-ZINC04662064

 MMsINC code: MMs02209366
Type: Neutral
Formula: C14H7N3O7
SMILES:   Oc1cc([N+](=O)[O-])ccc1N1C(=O)c2c(cccc2[N+](=O)[O-])C1=O
InChI:   InChI=1/C14H7N3O7/c18-11-6-7(16(21)22)4-5-9(11)15-13(19)8-2-1-3-10(17(23)24)12(8)14(15)20/h1-6,18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.224 g/mol  logS: -4.9771  SlogP: 2.0092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884831  Sterimol/B1: 3.1719  Sterimol/B2: 3.79106  Sterimol/B3: 4.01471
  Sterimol/B4: 6.12691  Sterimol/L: 15.1442 
 
 Surface and Volume Properties
  Accessible surface: 496.258  Positive charged surface: 191.08  Negative charged surface: 305.178  Volume: 252.75
  Hydrophobic surface: 240.265  Hydrophilic surface: 255.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.