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NCID-ZINC05015029

 MMsINC code: MMs02428568
Type: Neutral
Formula: C12H11ClN4O4
SMILES:   Clc1ncnc2n(cc(c12)C#N)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H11ClN4O4/c13-10-7-5(1-14)2-17(11(7)16-4-15-10)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2/t6-,8+,9+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=103.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.697 g/mol  logS: -2.66978  SlogP: -0.336616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746887  Sterimol/B1: 3.00661  Sterimol/B2: 3.61234  Sterimol/B3: 4.78867
  Sterimol/B4: 6.10451  Sterimol/L: 13.0108 
 
 Surface and Volume Properties
  Accessible surface: 482.382  Positive charged surface: 280.433  Negative charged surface: 196.491  Volume: 251.125
  Hydrophobic surface: 189.689  Hydrophilic surface: 292.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs02428569
NCID-ZINC05015029