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PUBCHEM-ZINC05835903

 MMsINC code: MMs03407968
Type: Neutral
Formula: C14H21N5O3
SMILES:   O(C)c1c(OC)c(OC)ccc1N1C(N=C(N=C1N)N)(C)C
InChI:   InChI=1/C14H21N5O3/c1-14(2)18-12(15)17-13(16)19(14)8-6-7-9(20-3)11(22-5)10(8)21-4/h6-7H,1-5H3,(H4,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.354 g/mol  logS: -2.96261  SlogP: 0.8979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231994  Sterimol/B1: 2.39423  Sterimol/B2: 3.85861  Sterimol/B3: 5.68882
  Sterimol/B4: 6.9258  Sterimol/L: 14.4092 
 
 Surface and Volume Properties
  Accessible surface: 534.014  Positive charged surface: 436.84  Negative charged surface: 97.1732  Volume: 293.25
  Hydrophobic surface: 343.97  Hydrophilic surface: 190.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.