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NCID-ZINC04775775

 MMsINC code: MMs02404307
Type: Ionized
Formula: C11H11ClN3O4-
SMILES:   Clc1ncnc2n(ccc12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C11H11ClN3O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-17H,3H2/q-1/t6-,7+,8+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=51.8426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.679 g/mol  logS: -2.39037  SlogP: 0.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131946  Sterimol/B1: 2.41369  Sterimol/B2: 3.21053  Sterimol/B3: 4.23069
  Sterimol/B4: 6.04224  Sterimol/L: 13.8377 
 
 Surface and Volume Properties
  Accessible surface: 457.169  Positive charged surface: 242.261  Negative charged surface: 209.703  Volume: 229.875
  Hydrophobic surface: 260.648  Hydrophilic surface: 196.521
 
 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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MMs02404306
NCID-ZINC04775775