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NCID-ZINC05103910

 MMsINC code: MMs02440252
Type: Neutral
Formula: C13H13ClN4O5
SMILES:   Clc1nc(OC)c2c(n1)n(cc2C#N)C1OC(CO)C(O)C1O
InChI:   InChI=1/C13H13ClN4O5/c1-22-11-7-5(2-15)3-18(10(7)16-13(14)17-11)12-9(21)8(20)6(4-19)23-12/h3,6,8-9,12,19-21H,4H2,1H3/t6-,8+,9+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=102.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.723 g/mol  logS: -3.3219  SlogP: -0.328016  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0531799  Sterimol/B1: 3.00565  Sterimol/B2: 3.65555  Sterimol/B3: 5.25689
  Sterimol/B4: 6.44225  Sterimol/L: 14.1835 
 
 Surface and Volume Properties
  Accessible surface: 538.579  Positive charged surface: 332.2  Negative charged surface: 200.452  Volume: 277.5
  Hydrophobic surface: 277.449  Hydrophilic surface: 261.13
 
 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


MMs02440253
NCID-ZINC05103910