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IBS-ZINC02408232

 MMsINC code: MMs01854310
Type: Neutral
Formula: C16H20N4O
SMILES:   O(CCCNc1ncnc2c1[nH]c1c2cc(cc1)C)CC
InChI:   InChI=1/C16H20N4O/c1-3-21-8-4-7-17-16-15-14(18-10-19-16)12-9-11(2)5-6-13(12)20-15/h5-6,9-10,20H,3-4,7-8H2,1-2H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.363 g/mol  logS: -3.64638  SlogP: 3.25802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00893245  Sterimol/B1: 2.37503  Sterimol/B2: 2.51301  Sterimol/B3: 3.28573
  Sterimol/B4: 6.86006  Sterimol/L: 20.0748 
 
 Surface and Volume Properties
  Accessible surface: 574.761  Positive charged surface: 418.792  Negative charged surface: 150.341  Volume: 290.375
  Hydrophobic surface: 439.41  Hydrophilic surface: 135.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.