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NCID-ZINC04773892

 MMsINC code: MMs02403542
Type: Neutral
Formula: C9H10N4O6
SMILES:   OCCNc1cc(C(=O)N)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C9H10N4O6/c10-9(15)5-3-6(11-1-2-14)8(13(18)19)4-7(5)12(16)17/h3-4,11,14H,1-2H2,(H2,10,15)

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Potential Energy
Epot(MMFF94)=96.4566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.201 g/mol  logS: -2.81138  SlogP: 0.0061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306297  Sterimol/B1: 2.49094  Sterimol/B2: 2.8287  Sterimol/B3: 4.41758
  Sterimol/B4: 6.4019  Sterimol/L: 12.9565 
 
 Surface and Volume Properties
  Accessible surface: 442.108  Positive charged surface: 227.194  Negative charged surface: 214.914  Volume: 209.875
  Hydrophobic surface: 143.595  Hydrophilic surface: 298.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.