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NCID-ZINC05543757

 MMsINC code: MMs02473099
Type: Neutral
Formula: C11H13ClN4O4
SMILES:   Clc1ncnc2n(cnc12)C1OC(C(O)C)C(O)C1O
InChI:   InChI=1/C11H13ClN4O4/c1-4(17)8-6(18)7(19)11(20-8)16-3-15-5-9(12)13-2-14-10(5)16/h2-4,6-8,11,17-19H,1H3/t4-,6-,7+,8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.702 g/mol  logS: -2.3033  SlogP: -0.4248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113071  Sterimol/B1: 2.17426  Sterimol/B2: 2.88154  Sterimol/B3: 4.07947
  Sterimol/B4: 5.58906  Sterimol/L: 14.4925 
 
 Surface and Volume Properties
  Accessible surface: 488.164  Positive charged surface: 322.831  Negative charged surface: 165.333  Volume: 246.625
  Hydrophobic surface: 261.697  Hydrophilic surface: 226.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02473100
NCID-ZINC05543757