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NCID-ZINC05249347

 MMsINC code: MMs02450519
Type: Neutral
Formula: C7H2N4O5
SMILES:   O=C1N=C2C=C([N+](=O)[O-])C([N+](=O)[O-])=CC2=N1
InChI:   InChI=1/C7H2N4O5/c12-7-8-3-1-5(10(13)14)6(11(15)16)2-4(3)9-7/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.116 g/mol  logS: -3.84789  SlogP: 0.3368  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0228797  Sterimol/B1: 2.56322  Sterimol/B2: 2.85823  Sterimol/B3: 2.86224
  Sterimol/B4: 5.95606  Sterimol/L: 11.5428 
 
 Surface and Volume Properties
  Accessible surface: 351.188  Positive charged surface: 98.0952  Negative charged surface: 253.093  Volume: 156
  Hydrophobic surface: 67.0023  Hydrophilic surface: 284.1857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.