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NCID-ZINC01731983

 MMsINC code: MMs02354756
Type: Neutral
Formula: C12H10N4O4
SMILES:   O=C1NC(=O)Nc2[n+]([O-])c3cc(C)c(cc3[n+]([O-])c12)C
InChI:   InChI=1/C12H10N4O4/c1-5-3-7-8(4-6(5)2)16(20)10-9(15(7)19)11(17)14-12(18)13-10/h3-4H,1-2H3,(H2,13,14,17,18)

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Potential Energy
Epot(MMFF94)=44.6814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.236 g/mol  logS: -3.3157  SlogP: -0.00126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00991243  Sterimol/B1: 2.10186  Sterimol/B2: 2.51212  Sterimol/B3: 3.18238
  Sterimol/B4: 5.83153  Sterimol/L: 13.4228 
 
 Surface and Volume Properties
  Accessible surface: 436.195  Positive charged surface: 231.475  Negative charged surface: 204.72  Volume: 225.75
  Hydrophobic surface: 221.137  Hydrophilic surface: 215.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.