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NCID-ZINC05104468

 MMsINC code: MMs02440795
Type: Neutral
Formula: C12H14N4O7
SMILES:   O(C(=O)CC)CCNc1cc(C(=O)N)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H14N4O7/c1-2-11(17)23-4-3-14-8-5-7(12(13)18)9(15(19)20)6-10(8)16(21)22/h5-6,14H,2-4H2,1H3,(H2,13,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.265 g/mol  logS: -3.63122  SlogP: 0.967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0400211  Sterimol/B1: 2.8728  Sterimol/B2: 3.9234  Sterimol/B3: 5.07296
  Sterimol/B4: 5.37613  Sterimol/L: 16.3344 
 
 Surface and Volume Properties
  Accessible surface: 539.373  Positive charged surface: 289.344  Negative charged surface: 250.03  Volume: 264.5
  Hydrophobic surface: 234.897  Hydrophilic surface: 304.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.