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NCID-ZINC05208080

 MMsINC code: MMs02448797
Type: Ionized
Formula: C11H11ClN3O4-
SMILES:   Clc1c2c(ncc1)n(nc2)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C11H11ClN3O4/c12-6-1-2-13-10-5(6)3-14-15(10)11-9(18)8(17)7(4-16)19-11/h1-3,7-9,11,16-17H,4H2/q-1/t7-,8+,9-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=75.2721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.679 g/mol  logS: -1.91093  SlogP: 0.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132233  Sterimol/B1: 3.55656  Sterimol/B2: 3.89751  Sterimol/B3: 4.51784
  Sterimol/B4: 5.08433  Sterimol/L: 13.4021 
 
 Surface and Volume Properties
  Accessible surface: 452.185  Positive charged surface: 267.13  Negative charged surface: 179.21  Volume: 229.75
  Hydrophobic surface: 311.367  Hydrophilic surface: 140.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02448796
NCID-ZINC05208080