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ASINEX-ZINC01358331

 MMsINC code: MMs00245149
Type: Neutral
Formula: C16H18N4O2
SMILES:   O=C(Nc1cnc(NC(=O)CCC)cc1C)c1ccncc1
InChI:   InChI=1/C16H18N4O2/c1-3-4-15(21)20-14-9-11(2)13(10-18-14)19-16(22)12-5-7-17-8-6-12/h5-10H,3-4H2,1-2H3,(H,19,22)(H,18,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.346 g/mol  logS: -2.23676  SlogP: 2.77592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140188  Sterimol/B1: 2.51788  Sterimol/B2: 2.71941  Sterimol/B3: 3.4837
  Sterimol/B4: 6.33056  Sterimol/L: 18.5489 
 
 Surface and Volume Properties
  Accessible surface: 569.604  Positive charged surface: 408.907  Negative charged surface: 160.697  Volume: 288.875
  Hydrophobic surface: 434.535  Hydrophilic surface: 135.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.