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PUBCHEM-ZINC01573653

 MMsINC code: MMs02814968
Type: Neutral
Formula: C18H21ClN8O4
SMILES:   Clc1nc2N(CC)C(=O)N(CC)C(=O)c2n1-c1[nH]c2c(n1)N(CC)C(=O)N(CC)
C2=O
InChI:   InChI=1/C18H21ClN8O4/c1-5-23-11-9(13(28)25(7-3)17(23)30)20-16(22-11)27-10-12(21-15(27)19)24(6-2)18(31)26(8-4)14(10)29/h5-8H2,1-4H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-31.3416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.871 g/mol  logS: -5.16824  SlogP: 2.0928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365708  Sterimol/B1: 2.08898  Sterimol/B2: 2.75337  Sterimol/B3: 4.07755
  Sterimol/B4: 9.40977  Sterimol/L: 17.9698 
 
 Surface and Volume Properties
  Accessible surface: 656.86  Positive charged surface: 420.746  Negative charged surface: 236.114  Volume: 383
  Hydrophobic surface: 418.862  Hydrophilic surface: 237.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.