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CHEMBLOCK-ZINC04772362

 MMsINC code: MMs00578674
Type: Neutral
Formula: C18H15ClN6O4
SMILES:   Clc1ccc(cc1)-c1[nH]c2N(C)C(=O)NC(=O)c2c1C=1C(=O)NC(=O)N(C)C=
1N
InChI:   InChI=1/C18H15ClN6O4/c1-24-13(20)10(15(26)22-17(24)28)9-11-14(25(2)18(29)23-16(11)27)21-12(9)7-3-5-8(19)6-4-7/h3-6,21H,20H2,1-2H3,(H,22,26,28)(H,23,27,29)

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Potential Energy
Epot(MMFF94)=26.3294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.809 g/mol  logS: -4.46165  SlogP: 1.4436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179432  Sterimol/B1: 2.39105  Sterimol/B2: 2.40403  Sterimol/B3: 6.07269
  Sterimol/B4: 9.85947  Sterimol/L: 13.4984 
 
 Surface and Volume Properties
  Accessible surface: 599.011  Positive charged surface: 343.768  Negative charged surface: 255.243  Volume: 343.125
  Hydrophobic surface: 338.903  Hydrophilic surface: 260.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.