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NCID-ZINC01729967

 MMsINC code: MMs02353046
Type: Neutral
Formula: C12H14ClN3O5
SMILES:   Clc1nc(OC)c2ncn(c2c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H14ClN3O5/c1-20-11-8-5(2-7(13)15-11)16(4-14-8)12-10(19)9(18)6(3-17)21-12/h2,4,6,9-10,12,17-19H,3H2,1H3/t6-,9+,10-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=112.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.713 g/mol  logS: -1.41223  SlogP: -0.1997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660606  Sterimol/B1: 2.6933  Sterimol/B2: 2.84404  Sterimol/B3: 3.84736
  Sterimol/B4: 6.58949  Sterimol/L: 14.0744 
 
 Surface and Volume Properties
  Accessible surface: 503.993  Positive charged surface: 339.814  Negative charged surface: 164.179  Volume: 258.25
  Hydrophobic surface: 305.601  Hydrophilic surface: 198.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02353047
NCID-ZINC01729967