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IBS-ZINC05218725

 MMsINC code: MMs01932387
Type: Neutral
Formula: C17H21N5O
SMILES:   O(C)c1c2c3ncnc(N4CCN(CC4)CC)c3[nH]c2ccc1
InChI:   InChI=1/C17H21N5O/c1-3-21-7-9-22(10-8-21)17-16-15(18-11-19-17)14-12(20-16)5-4-6-13(14)23-2/h4-6,11,20H,3,7-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.389 g/mol  logS: -3.05611  SlogP: 2.2616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306574  Sterimol/B1: 2.43098  Sterimol/B2: 3.55257  Sterimol/B3: 4.30157
  Sterimol/B4: 6.97245  Sterimol/L: 17.0096 
 
 Surface and Volume Properties
  Accessible surface: 563.989  Positive charged surface: 443.378  Negative charged surface: 114.632  Volume: 303.875
  Hydrophobic surface: 447.879  Hydrophilic surface: 116.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01932388
IBS-ZINC05218725