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CHEMBLOCK-ZINC04074264

 MMsINC code: MMs00542048
Type: Neutral
Formula: C6H8N4O4
SMILES:   OC(=O)CNc1n(cnc1[N+](=O)[O-])C
InChI:   InChI=1/C6H8N4O4/c1-9-3-8-6(10(13)14)5(9)7-2-4(11)12/h3,7H,2H2,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=153.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.154 g/mol  logS: -1.08816  SlogP: 0.184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356776  Sterimol/B1: 2.43961  Sterimol/B2: 2.51089  Sterimol/B3: 2.61938
  Sterimol/B4: 6.97214  Sterimol/L: 11.4599 
 
 Surface and Volume Properties
  Accessible surface: 365.307  Positive charged surface: 211.111  Negative charged surface: 154.196  Volume: 158.625
  Hydrophobic surface: 136.64  Hydrophilic surface: 228.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00542049
CHEMBLOCK-ZINC04074264