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PUBCHEM-ZINC05390275

 MMsINC code: MMs03255706
Type: Neutral
Formula: C13H14N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2c2c1ncnc2
InChI:   InChI=1/C13H14N6O4/c14-10-7-5-1-15-3-17-11(5)19(12(7)18-4-16-10)13-9(22)8(21)6(2-20)23-13/h1,3-4,6,8-9,13,20-22H,2H2,(H2,14,16,18)/t6-,8+,9+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.293 g/mol  logS: -2.81948  SlogP: -1.3363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610294  Sterimol/B1: 2.87132  Sterimol/B2: 3.16133  Sterimol/B3: 3.61608
  Sterimol/B4: 7.67385  Sterimol/L: 12.9657 
 
 Surface and Volume Properties
  Accessible surface: 482.028  Positive charged surface: 370.331  Negative charged surface: 101.062  Volume: 262.875
  Hydrophobic surface: 183.021  Hydrophilic surface: 299.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs03255707
PUBCHEM-ZINC05390275