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IFLAB-ZINC03864571

 MMsINC code: MMs02005480
Type: Neutral
Formula: C12H15N3O6
SMILES:   OC(=O)CCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H15N3O6/c16-12(17)4-2-1-3-7-13-10-6-5-9(14(18)19)8-11(10)15(20)21/h5-6,8,13H,1-4,7H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.267 g/mol  logS: -3.24487  SlogP: 2.5599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013329  Sterimol/B1: 2.42717  Sterimol/B2: 2.51702  Sterimol/B3: 2.60419
  Sterimol/B4: 6.75399  Sterimol/L: 18.7292 
 
 Surface and Volume Properties
  Accessible surface: 526.856  Positive charged surface: 267.063  Negative charged surface: 259.793  Volume: 252.5
  Hydrophobic surface: 261.081  Hydrophilic surface: 265.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02005481
IFLAB-ZINC03864571