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PUBCHEM-ZINC05161621

 MMsINC code: MMs03217069
Type: Neutral
Formula: C12H16N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)CO
InChI:   InChI=1/C12H16N4O5/c13-10-7-5(2-17)1-16(11(7)15-4-14-10)12-9(20)8(19)6(3-18)21-12/h1,4,6,8-9,12,17-20H,2-3H2,(H2,13,14,15)/t6-,8+,9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.283 g/mol  logS: -1.07646  SlogP: -1.5208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081386  Sterimol/B1: 2.92785  Sterimol/B2: 3.71022  Sterimol/B3: 4.81296
  Sterimol/B4: 6.02053  Sterimol/L: 12.9503 
 
 Surface and Volume Properties
  Accessible surface: 485.395  Positive charged surface: 366.994  Negative charged surface: 113.388  Volume: 252.375
  Hydrophobic surface: 163.201  Hydrophilic surface: 322.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.