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PUBCHEM-ZINC05117008

 MMsINC code: MMs03204633
Type: Neutral
Formula: C11H14N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(nc1)C(=O)NC(N)=C2
InChI:   InChI=1/C11H14N4O5/c12-6-1-4-7(10(19)14-6)13-3-15(4)11-9(18)8(17)5(2-16)20-11/h1,3,5,8-9,11,16-18H,2H2,(H3,12,14,19)/t5-,8-,9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.256 g/mol  logS: -0.34076  SlogP: -2.4094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581231  Sterimol/B1: 2.59352  Sterimol/B2: 3.61244  Sterimol/B3: 3.66795
  Sterimol/B4: 5.10456  Sterimol/L: 13.5436 
 
 Surface and Volume Properties
  Accessible surface: 473.661  Positive charged surface: 340.376  Negative charged surface: 133.285  Volume: 236
  Hydrophobic surface: 161.154  Hydrophilic surface: 312.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03204634
PUBCHEM-ZINC05117008