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PUBCHEM-ZINC06320764

 MMsINC code: MMs03672259
Type: Neutral
Formula: C12H13N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1N=CN(O)C2=N)C#N
InChI:   InChI=1/C12H13N5O5/c13-1-5-2-16(11-7(5)10(14)17(21)4-15-11)12-9(20)8(19)6(3-18)22-12/h2,4,6,8-9,12,14,18-21H,3H2/b14-10-/t6-,8+,9+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=124.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.266 g/mol  logS: -0.65589  SlogP: -1.24325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971578  Sterimol/B1: 3.70139  Sterimol/B2: 4.23332  Sterimol/B3: 4.75455
  Sterimol/B4: 5.82091  Sterimol/L: 14.0665 
 
 Surface and Volume Properties
  Accessible surface: 502.783  Positive charged surface: 338.181  Negative charged surface: 164.602  Volume: 257.375
  Hydrophobic surface: 149.642  Hydrophilic surface: 353.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.