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CHEMSTAR-ZINC01529252

 MMsINC code: MMs01078855
Type: Neutral
Formula: C15H22N4O3
SMILES:   O(C(=O)C(NC(=O)c1ccccc1)CCCNC(N)=N)CC
InChI:   InChI=1/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.366 g/mol  logS: -2.99047  SlogP: 0.61137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826139  Sterimol/B1: 2.4372  Sterimol/B2: 3.39388  Sterimol/B3: 3.76679
  Sterimol/B4: 11.6611  Sterimol/L: 15.0563 
 
 Surface and Volume Properties
  Accessible surface: 609.795  Positive charged surface: 404.81  Negative charged surface: 204.985  Volume: 299.625
  Hydrophobic surface: 379.839  Hydrophilic surface: 229.956
 
 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


MMs01078856
CHEMSTAR-ZINC01529252