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IBS-ZINC00523701

 MMsINC code: MMs01745858
Type: Neutral
Formula: C16H18N4O3
SMILES:   O1CCOC1CN(C)c1ncnc2c1[nH]c1cc(OC)ccc12
InChI:   InChI=1/C16H18N4O3/c1-20(8-13-22-5-6-23-13)16-15-14(17-9-18-16)11-4-3-10(21-2)7-12(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)=122.336 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: 0.037496  Sterimol/B1: 2.36513  Sterimol/B2: 3.86644  Sterimol/B3: 4.74545
  Sterimol/B4: 6.36043  Sterimol/L: 16.5455 
 
 Surface and Volume Properties
  Accessible surface: 549.556  Positive charged surface: 435.175  Negative charged surface: 108.66  Volume: 288.75
  Hydrophobic surface: 431.016  Hydrophilic surface: 118.54
 
 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.