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PUBCHEM-ZINC04115894

 MMsINC code: MMs03092647
Type: Neutral
Formula: C12H18N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCCCCCCN
InChI:   InChI=1/C12H18N4O4/c13-7-3-1-2-4-8-14-11-6-5-10(15(17)18)9-12(11)16(19)20/h5-6,9,14H,1-4,7-8,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.3 g/mol  logS: -3.26024  SlogP: 2.434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147345  Sterimol/B1: 2.43195  Sterimol/B2: 2.57947  Sterimol/B3: 2.65983
  Sterimol/B4: 6.76152  Sterimol/L: 18.7752 
 
 Surface and Volume Properties
  Accessible surface: 532.804  Positive charged surface: 310.73  Negative charged surface: 222.074  Volume: 258.375
  Hydrophobic surface: 299.126  Hydrophilic surface: 233.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03092648
PUBCHEM-ZINC04115894