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NCID-ZINC01560979

 MMsINC code: MMs02223240
Type: Neutral
Formula: C7H10N4O4
SMILES:   OCC/[N+](/[O-])=C/c1ncc([N+](=O)[O-])n1C
InChI:   InChI=1/C7H10N4O4/c1-9-6(5-10(13)2-3-12)8-4-7(9)11(14)15/h4-5,12H,2-3H2,1H3/b10-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.181 g/mol  logS: -1.04805  SlogP: -0.391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044352  Sterimol/B1: 2.06026  Sterimol/B2: 2.77278  Sterimol/B3: 3.24602
  Sterimol/B4: 6.06681  Sterimol/L: 13.0857 
 
 Surface and Volume Properties
  Accessible surface: 402.69  Positive charged surface: 265.322  Negative charged surface: 137.367  Volume: 181
  Hydrophobic surface: 246.884  Hydrophilic surface: 155.806
 
 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.