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NCID-ZINC04722195

 MMsINC code: MMs02397466
Type: Neutral
Formula: C9H10N4O4
SMILES:   O1C(CN(\N=C/c2oc([N+](=O)[O-])cc2)C1=N)C
InChI:   InChI=1/C9H10N4O4/c1-6-5-12(9(10)16-6)11-4-7-2-3-8(17-7)13(14)15/h2-4,6,10H,5H2,1H3/b10-9-,11-4-/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=89.6769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.203 g/mol  logS: -3.27095  SlogP: 1.17717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177128  Sterimol/B1: 1.307  Sterimol/B2: 3.8022  Sterimol/B3: 6.1512
  Sterimol/B4: 6.1698  Sterimol/L: 10.851 
 
 Surface and Volume Properties
  Accessible surface: 411.221  Positive charged surface: 240.207  Negative charged surface: 171.014  Volume: 202
  Hydrophobic surface: 199.982  Hydrophilic surface: 211.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.