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NCID-ZINC04823625

 MMsINC code: MMs02410005
Type: Neutral
Formula: C10H11N3O7
SMILES:   OC(=O)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCO
InChI:   InChI=1/C10H11N3O7/c14-4-3-8(10(15)16)11-7-2-1-6(12(17)18)5-9(7)13(19)20/h1-2,5,8,11,14H,3-4H2,(H,15,16)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=96.7837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.212 g/mol  logS: -2.75687  SlogP: 0.7505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169091  Sterimol/B1: 2.71082  Sterimol/B2: 3.57144  Sterimol/B3: 4.93951
  Sterimol/B4: 6.25336  Sterimol/L: 13.4979 
 
 Surface and Volume Properties
  Accessible surface: 467.124  Positive charged surface: 210.328  Negative charged surface: 256.795  Volume: 224
  Hydrophobic surface: 172.767  Hydrophilic surface: 294.357
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02410006
NCID-ZINC04823625