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IBS-ZINC00540391

 MMsINC code: MMs01750700
Type: Neutral
Formula: C16H18N4O2
SMILES:   O1CCCC1CNc1ncnc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C16H18N4O2/c1-21-10-4-5-13-12(7-10)14-15(20-13)16(19-9-18-14)17-8-11-3-2-6-22-11/h4-5,7,9,11,20H,2-3,6,8H2,1H3,(H,17,18,19)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.346 g/mol  logS: -3.24624  SlogP: 2.7106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194662  Sterimol/B1: 3.08148  Sterimol/B2: 3.14383  Sterimol/B3: 3.43073
  Sterimol/B4: 6.43385  Sterimol/L: 18.7379 
 
 Surface and Volume Properties
  Accessible surface: 557.752  Positive charged surface: 423.465  Negative charged surface: 127.629  Volume: 283.625
  Hydrophobic surface: 433.841  Hydrophilic surface: 123.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.