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IBS-ZINC05216047

 MMsINC code: MMs01932037
Type: Neutral
Formula: C16H21N5O
SMILES:   O(CC)c1cc2c3ncnc(NCCN(C)C)c3[nH]c2cc1
InChI:   InChI=1/C16H21N5O/c1-4-22-11-5-6-13-12(9-11)14-15(20-13)16(19-10-18-14)17-7-8-21(2)3/h5-6,9-10,20H,4,7-8H2,1-3H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.378 g/mol  logS: -2.77632  SlogP: 2.4833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014072  Sterimol/B1: 2.99087  Sterimol/B2: 3.19231  Sterimol/B3: 4.22685
  Sterimol/B4: 5.56357  Sterimol/L: 20.0806 
 
 Surface and Volume Properties
  Accessible surface: 585.631  Positive charged surface: 457.982  Negative charged surface: 121.707  Volume: 300.5
  Hydrophobic surface: 449.935  Hydrophilic surface: 135.696
 
 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


MMs01932038
IBS-ZINC05216047