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ASINEX-ZINC04985788

 MMsINC code: MMs00422825
Type: Neutral
Formula: C14H18FN5O
SMILES:   Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCCN(C)C
InChI:   InChI=1/C14H18FN5O/c1-19(2)8-7-16-14(21)13-10-20(18-17-13)9-11-3-5-12(15)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,16,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.33 g/mol  logS: -1.49501  SlogP: 1.0233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602008  Sterimol/B1: 2.87855  Sterimol/B2: 3.27159  Sterimol/B3: 4.91493
  Sterimol/B4: 4.9929  Sterimol/L: 17.7995 
 
 Surface and Volume Properties
  Accessible surface: 559.194  Positive charged surface: 373.072  Negative charged surface: 186.123  Volume: 278.25
  Hydrophobic surface: 443.579  Hydrophilic surface: 115.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00422826
ASINEX-ZINC04985788