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IBS-ZINC00501911

MMsINC code: MMs01741663

Type: Neutral
Formula: C16H21N5O2
SMILES:   o1c2c(nc1NC(NC(=O)NC1CCCCC1)=N)cc(cc2)C
InChI:   InChI=1/C16H21N5O2/c1-10-7-8-13-12(9-10)19-16(23-13)21-14(17)20-15(22)18-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H4,17,18,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-5.28171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.377 g/mol  logS: -5.03429  SlogP: 3.11479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348381  Sterimol/B1: 2.78712  Sterimol/B2: 3.49198  Sterimol/B3: 3.85893
  Sterimol/B4: 7.94605  Sterimol/L: 17.7574 
 
 Surface and Volume Properties
  Accessible surface: 581.389  Positive charged surface: 406.641  Negative charged surface: 174.748  Volume: 301.625
  Hydrophobic surface: 412.598  Hydrophilic surface: 168.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.