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PUBCHEM-ZINC06523496

 MMsINC code: MMs03781617
Type: Neutral
Formula: C13H15N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=C3N(C=C(N3)C)C(=O)c2nc1
InChI:   InChI=1/C13H15N5O5/c1-5-2-17-11(22)7-10(16-13(17)15-5)18(4-14-7)12-9(21)8(20)6(3-19)23-12/h2,4,6,8-9,12,19-21H,3H2,1H3,(H,15,16)/t6-,8-,9-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.293 g/mol  logS: -0.948  SlogP: -1.5021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372867  Sterimol/B1: 2.75533  Sterimol/B2: 3.2601  Sterimol/B3: 3.51615
  Sterimol/B4: 6.05311  Sterimol/L: 16.4274 
 
 Surface and Volume Properties
  Accessible surface: 532.225  Positive charged surface: 366.455  Negative charged surface: 165.77  Volume: 267.625
  Hydrophobic surface: 275.264  Hydrophilic surface: 256.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03781618
PUBCHEM-ZINC06523496