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ASINEX-ZINC04386386

 MMsINC code: MMs00331040
Type: Neutral
Formula: C17H15Cl2N5O2
SMILES:   Clc1cc(ccc1Cl)CN1C(=O)c2n3C=C(N(c3nc2N(C)C1=O)C)C
InChI:   InChI=1/C17H15Cl2N5O2/c1-9-7-23-13-14(20-16(23)21(9)2)22(3)17(26)24(15(13)25)8-10-4-5-11(18)12(19)6-10/h4-7H,8H2,1-3H3

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Potential Energy
Epot(MMFF94)=43.0986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.246 g/mol  logS: -4.94828  SlogP: 3.9366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836586  Sterimol/B1: 2.79924  Sterimol/B2: 3.93645  Sterimol/B3: 4.7657
  Sterimol/B4: 7.96192  Sterimol/L: 15.9399 
 
 Surface and Volume Properties
  Accessible surface: 598.779  Positive charged surface: 341.184  Negative charged surface: 257.595  Volume: 332.25
  Hydrophobic surface: 503.885  Hydrophilic surface: 94.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.