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PUBCHEM-ZINC04824743

 MMsINC code: MMs03175843
Type: Neutral
Formula: C12H14N4O6
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)C(O)=O
InChI:   InChI=1/C12H14N4O6/c13-9-6-4(12(20)21)1-16(10(6)15-3-14-9)11-8(19)7(18)5(2-17)22-11/h1,3,5,7-8,11,17-19H,2H2,(H,20,21)(H2,13,14,15)/t5-,7+,8-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=69.7679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.266 g/mol  logS: -1.27484  SlogP: -1.5813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832342  Sterimol/B1: 3.45488  Sterimol/B2: 3.73187  Sterimol/B3: 4.47265
  Sterimol/B4: 6.35649  Sterimol/L: 13.8062 
 
 Surface and Volume Properties
  Accessible surface: 501.14  Positive charged surface: 353.446  Negative charged surface: 142.77  Volume: 253.75
  Hydrophobic surface: 142.675  Hydrophilic surface: 358.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03175844
PUBCHEM-ZINC04824743