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NCID-ZINC01729411

 MMsINC code: MMs02352493
Type: Ionized
Formula: C13H12ClN4O5-
SMILES:   Clc1nc(OC)c2c(n1)n(cc2C#N)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C13H12ClN4O5/c1-22-11-7-5(2-15)3-18(10(7)16-13(14)17-11)12-9(21)8(20)6(4-19)23-12/h3,6,8-9,12,19-20H,4H2,1H3/q-1/t6-,8+,9-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=53.2716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.715 g/mol  logS: -3.39342  SlogP: 0.110184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0729544  Sterimol/B1: 3.55356  Sterimol/B2: 3.81779  Sterimol/B3: 5.52119
  Sterimol/B4: 6.09956  Sterimol/L: 14.6341 
 
 Surface and Volume Properties
  Accessible surface: 534.099  Positive charged surface: 298.485  Negative charged surface: 230.797  Volume: 275.625
  Hydrophobic surface: 284.747  Hydrophilic surface: 249.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  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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MMs02352492
NCID-ZINC01729411