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NCID-ZINC04916654

MMsINC code: MMs02415903

Type: Neutral
Formula: C15H19N5O6
SMILES:   O1C(C2OC(OC2C1n1c2N=C(NC(=O)c2nc1)N)(C)C)COC(=O)C
InChI:   InChI=1/C15H19N5O6/c1-6(21)23-4-7-9-10(26-15(2,3)25-9)13(24-7)20-5-17-8-11(20)18-14(16)19-12(8)22/h5,7,9-10,13H,4H2,1-3H3,(H3,16,18,19,22)/t7-,9+,10+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.5879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.346 g/mol  logS: -2.83331  SlogP: -0.3512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152487  Sterimol/B1: 2.10583  Sterimol/B2: 4.13523  Sterimol/B3: 4.30733
  Sterimol/B4: 8.93025  Sterimol/L: 16.23 
 
 Surface and Volume Properties
  Accessible surface: 596.584  Positive charged surface: 406.417  Negative charged surface: 190.167  Volume: 311.125
  Hydrophobic surface: 312.295  Hydrophilic surface: 284.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.