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CHEMBRIDGE-ZINC04267293

 MMsINC code: MMs00766931
Type: Neutral
Formula: C13H21N5O
SMILES:   O(CCCC)c1ccc(cc1)CNC(NC(N)=N)=N
InChI:   InChI=1/C13H21N5O/c1-2-3-8-19-11-6-4-10(5-7-11)9-17-13(16)18-12(14)15/h4-7H,2-3,8-9H2,1H3,(H6,14,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.21634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.345 g/mol  logS: -3.20285  SlogP: 1.63934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037443  Sterimol/B1: 2.9966  Sterimol/B2: 3.29639  Sterimol/B3: 3.64556
  Sterimol/B4: 5.05941  Sterimol/L: 19.1775 
 
 Surface and Volume Properties
  Accessible surface: 556.388  Positive charged surface: 402.609  Negative charged surface: 153.779  Volume: 267.25
  Hydrophobic surface: 321.522  Hydrophilic surface: 234.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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


MMs00766932
CHEMBRIDGE-ZINC04267293