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NCID-ZINC05105642

 MMsINC code: MMs02441909
Type: Neutral
Formula: C14H23N5O3
SMILES:   O(C)c1c(OC)cc(NC(NC(NC(C)C)=N)=N)cc1OC
InChI:   InChI=1/C14H23N5O3/c1-8(2)17-13(15)19-14(16)18-9-6-10(20-3)12(22-5)11(7-9)21-4/h6-8H,1-5H3,(H5,15,16,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.37 g/mol  logS: -2.8638  SlogP: 1.58144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275553  Sterimol/B1: 3.01277  Sterimol/B2: 3.40378  Sterimol/B3: 4.70503
  Sterimol/B4: 6.4894  Sterimol/L: 17.7071 
 
 Surface and Volume Properties
  Accessible surface: 585.598  Positive charged surface: 481.41  Negative charged surface: 104.188  Volume: 302.375
  Hydrophobic surface: 405.471  Hydrophilic surface: 180.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.