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PUBCHEM-ZINC05487757

 MMsINC code: MMs03283644
Type: Neutral
Formula: C13H18N4O3
SMILES:   O1CCC(n2c3ncnc(N)c3cc2C)C(O)C1OC
InChI:   InChI=1/C13H18N4O3/c1-7-5-8-11(14)15-6-16-12(8)17(7)9-3-4-20-13(19-2)10(9)18/h5-6,9-10,13,18H,3-4H2,1-2H3,(H2,14,15,16)/t9-,10+,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.312 g/mol  logS: -2.36832  SlogP: 0.71222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155881  Sterimol/B1: 2.00048  Sterimol/B2: 3.6705  Sterimol/B3: 4.7754
  Sterimol/B4: 8.3648  Sterimol/L: 14.092 
 
 Surface and Volume Properties
  Accessible surface: 497.316  Positive charged surface: 395.818  Negative charged surface: 95.9338  Volume: 258
  Hydrophobic surface: 323.109  Hydrophilic surface: 174.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.