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CHEMBLOCK-ZINC04180621

 MMsINC code: MMs00545300
Type: Ionized
Formula: C8H11N4O4+
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCC[NH3+]
InChI:   InChI=1/C8H10N4O4/c9-3-4-10-7-2-1-6(11(13)14)5-8(7)12(15)16/h1-2,5,10H,3-4,9H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.2 g/mol  logS: -2.42877  SlogP: 0.1568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172614  Sterimol/B1: 2.37405  Sterimol/B2: 2.37759  Sterimol/B3: 2.54427
  Sterimol/B4: 6.75157  Sterimol/L: 13.9404 
 
 Surface and Volume Properties
  Accessible surface: 417.797  Positive charged surface: 223.597  Negative charged surface: 194.2  Volume: 190.5
  Hydrophobic surface: 172.137  Hydrophilic surface: 245.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00545299
CHEMBLOCK-ZINC04180621