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NCID-ZINC04517572

 MMsINC code: MMs02388888
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-/m1/s1

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Potential Energy
Epot(MMFF94)=92.2518 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: 0.161153  Sterimol/B1: 2.5585  Sterimol/B2: 3.81166  Sterimol/B3: 5.10179
  Sterimol/B4: 6.12752  Sterimol/L: 13.6897 
 
 Surface and Volume Properties
  Accessible surface: 471.035  Positive charged surface: 206.142  Negative charged surface: 264.893  Volume: 229
  Hydrophobic surface: 130.725  Hydrophilic surface: 340.31
 
 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


MMs02388889
NCID-ZINC04517572