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SIAL-ZINC04517570

 MMsINC code: MMs03916361
Type: Ionized
Formula: C10H9N4O7-
SMILES:   O=C(N)CC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]
InChI:   InChI=1/C10H10N4O7/c11-9(15)4-7(10(16)17)12-6-2-1-5(13(18)19)3-8(6)14(20)21/h1-3,7,12H,4H2,(H2,11,15)(H,16,17)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=68.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.203 g/mol  logS: -3.17857  SlogP: -1.0912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627299  Sterimol/B1: 2.24339  Sterimol/B2: 2.91382  Sterimol/B3: 3.79348
  Sterimol/B4: 6.69404  Sterimol/L: 13.5294 
 
 Surface and Volume Properties
  Accessible surface: 460.007  Positive charged surface: 167.543  Negative charged surface: 292.464  Volume: 226.125
  Hydrophobic surface: 135.562  Hydrophilic surface: 324.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03916360
SIAL-ZINC04517570