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CHEMSTAR-ZINC04017986

 MMsINC code: MMs01088417
Type: Neutral
Formula: C17H22N6O4
SMILES:   O=[N+]([O-])c1ccc(NCCN)cc1NCCCNc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H22N6O4/c18-8-11-20-14-4-7-17(23(26)27)16(12-14)21-10-1-9-19-13-2-5-15(6-3-13)22(24)25/h2-7,12,19-21H,1,8-11,18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.401 g/mol  logS: -4.04219  SlogP: 2.7877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00743689  Sterimol/B1: 2.46571  Sterimol/B2: 2.59704  Sterimol/B3: 6.14
  Sterimol/B4: 6.35051  Sterimol/L: 20.8621 
 
 Surface and Volume Properties
  Accessible surface: 667.018  Positive charged surface: 389.668  Negative charged surface: 277.35  Volume: 343.5
  Hydrophobic surface: 395.761  Hydrophilic surface: 271.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Ions/Tautomers related molecules


MMs01088418
CHEMSTAR-ZINC04017986