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NCID-ZINC04916573

 MMsINC code: MMs02415883
Type: Neutral
Formula: C16H19N5O6
SMILES:   O1C(COC(=O)C)C(OC(=O)C)CC1n1c2ncnc(NC(=O)C)c2nc1
InChI:   InChI=1/C16H19N5O6/c1-8(22)20-15-14-16(18-6-17-15)21(7-19-14)13-4-11(26-10(3)24)12(27-13)5-25-9(2)23/h6-7,11-13H,4-5H2,1-3H3,(H,17,18,20,22)/t11-,12+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.357 g/mol  logS: -3.0917  SlogP: 0.6625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713185  Sterimol/B1: 2.55126  Sterimol/B2: 5.5436  Sterimol/B3: 5.54589
  Sterimol/B4: 7.53341  Sterimol/L: 17.8163 
 
 Surface and Volume Properties
  Accessible surface: 651.242  Positive charged surface: 447.024  Negative charged surface: 204.217  Volume: 333.25
  Hydrophobic surface: 423.018  Hydrophilic surface: 228.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.