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NCID-ZINC04946061

 MMsINC code: MMs02417750
Type: Neutral
Formula: C17H21N5O7
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2ncnc(NC)c2nc1
InChI:   InChI=1/C17H21N5O7/c1-8(23)26-5-11-13(27-9(2)24)14(28-10(3)25)17(29-11)22-7-21-12-15(18-4)19-6-20-16(12)22/h6-7,11,13-14,17H,5H2,1-4H3,(H,18,19,20)/t11-,13+,14+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.383 g/mol  logS: -2.89247  SlogP: 0.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103236  Sterimol/B1: 2.04101  Sterimol/B2: 2.96787  Sterimol/B3: 5.02123
  Sterimol/B4: 9.19126  Sterimol/L: 17.0544 
 
 Surface and Volume Properties
  Accessible surface: 656.337  Positive charged surface: 477.861  Negative charged surface: 178.476  Volume: 355.75
  Hydrophobic surface: 461.325  Hydrophilic surface: 195.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.