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PUBCHEM-ZINC05836243

 MMsINC code: MMs03408150
Type: Neutral
Formula: C9H13N5O4
SMILES:   OC(C(O)C(O)CO)C=1N=C2N=CN=C(N)C2N=1
InChI:   InChI=1/C9H13N5O4/c10-7-4-8(12-2-11-7)14-9(13-4)6(18)5(17)3(16)1-15/h2-6,15-18H,1H2,(H2,10,11,12,13,14)/t3-,4-,5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.234 g/mol  logS: -0.79391  SlogP: -3.3603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128229  Sterimol/B1: 2.25076  Sterimol/B2: 2.69937  Sterimol/B3: 4.71221
  Sterimol/B4: 5.39186  Sterimol/L: 13.431 
 
 Surface and Volume Properties
  Accessible surface: 446.03  Positive charged surface: 322.221  Negative charged surface: 123.809  Volume: 212
  Hydrophobic surface: 117.327  Hydrophilic surface: 328.703
 
 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.