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PUBCHEM-ZINC04830781

 MMsINC code: MMs03176811
Type: Neutral
Formula: C11H15N5O3
SMILES:   O1C(CO)C(C)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H15N5O3/c1-5-6(2-17)19-11(8(5)18)16-4-15-7-9(12)13-3-14-10(7)16/h3-6,8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,6+,8-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.273 g/mol  logS: -1.56876  SlogP: -0.6093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114052  Sterimol/B1: 2.32915  Sterimol/B2: 3.60129  Sterimol/B3: 4.07863
  Sterimol/B4: 5.15394  Sterimol/L: 13.743 
 
 Surface and Volume Properties
  Accessible surface: 460.719  Positive charged surface: 357.935  Negative charged surface: 102.784  Volume: 234.25
  Hydrophobic surface: 198.516  Hydrophilic surface: 262.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.