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ASINEX-ZINC04059565

 MMsINC code: MMs00298674
Type: Neutral
Formula: C8H13N5O2
SMILES:   O=[N+]([O-])c1c(ncnc1N)NC(CC)C
InChI:   InChI=1/C8H13N5O2/c1-3-5(2)12-8-6(13(14)15)7(9)10-4-11-8/h4-5H,3H2,1-2H3,(H3,9,10,11,12)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.225 g/mol  logS: -2.07402  SlogP: 1.1774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154578  Sterimol/B1: 2.3772  Sterimol/B2: 3.22565  Sterimol/B3: 5.0566
  Sterimol/B4: 5.80776  Sterimol/L: 11.7681 
 
 Surface and Volume Properties
  Accessible surface: 407.978  Positive charged surface: 260.589  Negative charged surface: 147.39  Volume: 194.375
  Hydrophobic surface: 166.884  Hydrophilic surface: 241.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.