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NCID-ZINC05352193

 MMsINC code: MMs02454242
Type: Neutral
Formula: C12H15ClN8O5
SMILES:   Clc1nc(N)c2ncn(c2n1)C1OC(CO)C(NC(=O)N(N=O)C)C1O
InChI:   InChI=1/C12H15ClN8O5/c1-20(19-25)12(24)16-5-4(2-22)26-10(7(5)23)21-3-15-6-8(14)17-11(13)18-9(6)21/h3-5,7,10,22-23H,2H2,1H3,(H,16,24)(H2,14,17,18)/t4-,5+,7+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.756 g/mol  logS: -2.94839  SlogP: -0.9006  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110866  Sterimol/B1: 3.78285  Sterimol/B2: 4.40533  Sterimol/B3: 4.73774
  Sterimol/B4: 5.78438  Sterimol/L: 16.0045 
 
 Surface and Volume Properties
  Accessible surface: 579.59  Positive charged surface: 351.483  Negative charged surface: 228.107  Volume: 303.125
  Hydrophobic surface: 332.213  Hydrophilic surface: 247.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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.