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SIAL-ZINC05273706

 MMsINC code: MMs03927134
Type: Neutral
Formula: C18H19N5O6
SMILES:   O1C(COC(=O)COc2ccccc2)C(O)CC1n1c2N=C(NC(=O)c2nc1)N
InChI:   InChI=1/C18H19N5O6/c19-18-21-16-15(17(26)22-18)20-9-23(16)13-6-11(24)12(29-13)7-28-14(25)8-27-10-4-2-1-3-5-10/h1-5,9,11-13,24H,6-8H2,(H3,19,21,22,26)/t11-,12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.379 g/mol  logS: -3.5254  SlogP: -0.0612  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0312852  Sterimol/B1: 3.14283  Sterimol/B2: 3.33172  Sterimol/B3: 4.05244
  Sterimol/B4: 7.15251  Sterimol/L: 21.1418 
 
 Surface and Volume Properties
  Accessible surface: 664.398  Positive charged surface: 430.307  Negative charged surface: 234.09  Volume: 346.25
  Hydrophobic surface: 375.826  Hydrophilic surface: 288.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.