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IBS-ZINC00485640

 MMsINC code: MMs01736773
Type: Neutral
Formula: C16H18N4O3
SMILES:   O1CCOC1CN(C)c1ncnc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C16H18N4O3/c1-20(8-13-22-5-6-23-13)16-15-14(17-9-18-16)11-7-10(21-2)3-4-12(11)19-15/h3-4,7,9,13,19H,5-6,8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.345 g/mol  logS: -2.99702  SlogP: 1.9288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03679  Sterimol/B1: 2.36571  Sterimol/B2: 3.76259  Sterimol/B3: 4.75966
  Sterimol/B4: 6.28849  Sterimol/L: 17.2518 
 
 Surface and Volume Properties
  Accessible surface: 550.441  Positive charged surface: 435.641  Negative charged surface: 108.792  Volume: 291
  Hydrophobic surface: 431.03  Hydrophilic surface: 119.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.