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CHEMBLOCK-ZINC04181828

 MMsINC code: MMs00545516
Type: Neutral
Formula: C12H12N4O5
SMILES:   OCCN(C)c1c2ncccc2c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H12N4O5/c1-14(5-6-17)12-10(16(20)21)7-9(15(18)19)8-3-2-4-13-11(8)12/h2-4,7,17H,5-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.251 g/mol  logS: -3.27875  SlogP: 1.4797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217282  Sterimol/B1: 2.35107  Sterimol/B2: 4.08807  Sterimol/B3: 5.8901
  Sterimol/B4: 6.65479  Sterimol/L: 11.6372 
 
 Surface and Volume Properties
  Accessible surface: 455.943  Positive charged surface: 263.804  Negative charged surface: 187.304  Volume: 242.25
  Hydrophobic surface: 271.277  Hydrophilic surface: 184.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.