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NCID-ZINC05369611

 MMsINC code: MMs02455634
Type: Neutral
Formula: C13H15ClN4O5
SMILES:   Clc1nc(nc2[nH]ccc12)N(C(=O)C)C1OC(CO)C(O)C1O
InChI:   InChI=1/C13H15ClN4O5/c1-5(20)18(12-9(22)8(21)7(4-19)23-12)13-16-10(14)6-2-3-15-11(6)17-13/h2-3,7-9,12,19,21-22H,4H2,1H3,(H,15,16,17)/t7-,8+,9+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=110.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.739 g/mol  logS: -3.13004  SlogP: -0.5968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128806  Sterimol/B1: 2.4308  Sterimol/B2: 3.67863  Sterimol/B3: 5.22871
  Sterimol/B4: 8.03293  Sterimol/L: 14.753 
 
 Surface and Volume Properties
  Accessible surface: 529.396  Positive charged surface: 314.322  Negative charged surface: 208.719  Volume: 276.375
  Hydrophobic surface: 292.621  Hydrophilic surface: 236.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.