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ASINEX-ZINC00838187

 MMsINC code: MMs00187295
Type: Neutral
Formula: C17H20FN5O3
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1NCC(O)C)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C17H20FN5O3/c1-10(24)8-19-16-20-14-13(15(25)22(3)17(26)21(14)2)23(16)9-11-4-6-12(18)7-5-11/h4-7,10,24H,8-9H2,1-3H3,(H,19,20)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.377 g/mol  logS: -3.27408  SlogP: 1.7714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103627  Sterimol/B1: 3.36908  Sterimol/B2: 4.1243  Sterimol/B3: 4.28955
  Sterimol/B4: 8.82433  Sterimol/L: 15.2112 
 
 Surface and Volume Properties
  Accessible surface: 603.94  Positive charged surface: 425.858  Negative charged surface: 178.083  Volume: 328.125
  Hydrophobic surface: 439.031  Hydrophilic surface: 164.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.