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CHEMBLOCK-ZINC03671501

 MMsINC code: MMs00540152
Type: Neutral
Formula: C9H10N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1\C=N\N(C)C
InChI:   InChI=1/C9H10N4O4/c1-11(2)10-6-7-3-4-8(12(14)15)5-9(7)13(16)17/h3-6H,1-2H3/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.203 g/mol  logS: -2.83909  SlogP: 1.3985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121492  Sterimol/B1: 2.53471  Sterimol/B2: 2.71391  Sterimol/B3: 4.17653
  Sterimol/B4: 5.08202  Sterimol/L: 13.8231 
 
 Surface and Volume Properties
  Accessible surface: 430.03  Positive charged surface: 236.567  Negative charged surface: 193.463  Volume: 202.5
  Hydrophobic surface: 261.82  Hydrophilic surface: 168.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.