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PUBCHEM-ZINC06036063

 MMsINC code: MMs03505818
Type: Neutral
Formula: C16H23N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NC(C=C(C)C)C)c2nc1
InChI:   InChI=1/C16H23N5O4/c1-8(2)4-9(3)20-14-11-15(18-6-17-14)21(7-19-11)16-13(24)12(23)10(5-22)25-16/h4,6-7,9-10,12-13,16,22-24H,5H2,1-3H3,(H,17,18,20)/t9-,10-,12-,13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.391 g/mol  logS: -2.5225  SlogP: 0.2999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887028  Sterimol/B1: 2.29813  Sterimol/B2: 4.37543  Sterimol/B3: 5.46667
  Sterimol/B4: 6.23069  Sterimol/L: 17.1812 
 
 Surface and Volume Properties
  Accessible surface: 615.183  Positive charged surface: 468.01  Negative charged surface: 147.174  Volume: 324.375
  Hydrophobic surface: 359.507  Hydrophilic surface: 255.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03505819
PUBCHEM-ZINC06036063