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NCID-ZINC00000334

 MMsINC code: MMs02212589
Type: Neutral
Formula: C9H9N3O5
SMILES:   O1C(CN(\N=C\c2oc([N+](=O)[O-])cc2)C1=O)C
InChI:   InChI=1/C9H9N3O5/c1-6-5-11(9(13)16-6)10-4-7-2-3-8(17-7)12(14)15/h2-4,6H,5H2,1H3/b10-4+/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=88.8332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.187 g/mol  logS: -3.07019  SlogP: 1.3624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297069  Sterimol/B1: 2.40652  Sterimol/B2: 3.63883  Sterimol/B3: 3.68631
  Sterimol/B4: 5.12945  Sterimol/L: 15.1403 
 
 Surface and Volume Properties
  Accessible surface: 448.118  Positive charged surface: 229.628  Negative charged surface: 218.489  Volume: 197.875
  Hydrophobic surface: 206.911  Hydrophilic surface: 241.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02212590
NCID-ZINC00000334