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PUBCHEM-ZINC06651592

 MMsINC code: MMs03834485
Type: Neutral
Formula: C11H14N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2NC=NC(=O)Cc2nc1
InChI:   InChI=1/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-5-1-7(17)12-3-13-10(5)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13,17)/t6-,8+,9+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.256 g/mol  logS: -0.6762  SlogP: -1.88703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983964  Sterimol/B1: 2.17973  Sterimol/B2: 3.72137  Sterimol/B3: 3.72311
  Sterimol/B4: 5.95752  Sterimol/L: 14.5458 
 
 Surface and Volume Properties
  Accessible surface: 469.971  Positive charged surface: 351.695  Negative charged surface: 118.276  Volume: 235.875
  Hydrophobic surface: 216.275  Hydrophilic surface: 253.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03834486
PUBCHEM-ZINC06651592