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ASINEX-ZINC04611633

 MMsINC code: MMs00356139
Type: Neutral
Formula: C11H19N5O4
SMILES:   O=C1NC(CC1)C(=O)NC(CCCNC(N)=N)C(O)=O
InChI:   InChI=1/C11H19N5O4/c12-11(13)14-5-1-2-7(10(19)20)16-9(18)6-3-4-8(17)15-6/h6-7H,1-5H2,(H,15,17)(H,16,18)(H,19,20)(H4,12,13,14)/t6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.508084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.304 g/mol  logS: -0.88813  SlogP: -1.90233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635148  Sterimol/B1: 2.49351  Sterimol/B2: 3.93793  Sterimol/B3: 4.46532
  Sterimol/B4: 6.69972  Sterimol/L: 15.7101 
 
 Surface and Volume Properties
  Accessible surface: 531.422  Positive charged surface: 365.135  Negative charged surface: 166.287  Volume: 257.75
  Hydrophobic surface: 190.04  Hydrophilic surface: 341.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.