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ASINEX-ZINC04907864

 MMsINC code: MMs00402332
Type: Neutral
Formula: C17H19N5O2
SMILES:   Oc1c2cc(ccc2ncc1NC(=O)NCCCn1ccnc1)C
InChI:   InChI=1/C17H19N5O2/c1-12-3-4-14-13(9-12)16(23)15(10-20-14)21-17(24)19-5-2-7-22-8-6-18-11-22/h3-4,6,8-11H,2,5,7H2,1H3,(H,20,23)(H2,19,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.372 g/mol  logS: -2.62304  SlogP: 2.92352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180773  Sterimol/B1: 2.342  Sterimol/B2: 3.05059  Sterimol/B3: 3.33458
  Sterimol/B4: 5.7128  Sterimol/L: 20.5798 
 
 Surface and Volume Properties
  Accessible surface: 606.708  Positive charged surface: 441.087  Negative charged surface: 159.946  Volume: 310.75
  Hydrophobic surface: 445.805  Hydrophilic surface: 160.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.