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SIAL-ZINC04517570

 MMsINC code: MMs03916360
Type: Neutral
Formula: C10H10N4O7
SMILES:   OC(=O)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC(=O)N
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)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=92.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.211 g/mol  logS: -2.91812  SlogP: 0.2435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161339  Sterimol/B1: 2.56127  Sterimol/B2: 3.81016  Sterimol/B3: 5.09951
  Sterimol/B4: 6.12747  Sterimol/L: 13.69 
 
 Surface and Volume Properties
  Accessible surface: 469.31  Positive charged surface: 205.289  Negative charged surface: 264.021  Volume: 228.75
  Hydrophobic surface: 131.785  Hydrophilic surface: 337.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03916361
SIAL-ZINC04517570