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IBS-ZINC00528979

 MMsINC code: MMs01747113
Type: Neutral
Formula: C16H19N5O3
SMILES:   O(C)c1ccc(-n2ncc3c2ncnc3N(CCO)CCO)cc1
InChI:   InChI=1/C16H19N5O3/c1-24-13-4-2-12(3-5-13)21-16-14(10-19-21)15(17-11-18-16)20(6-8-22)7-9-23/h2-5,10-11,22-23H,6-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.36 g/mol  logS: -2.9368  SlogP: 0.6151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635208  Sterimol/B1: 3.3925  Sterimol/B2: 3.55561  Sterimol/B3: 4.37448
  Sterimol/B4: 5.28671  Sterimol/L: 17.8299 
 
 Surface and Volume Properties
  Accessible surface: 565.52  Positive charged surface: 439.647  Negative charged surface: 123.005  Volume: 303.625
  Hydrophobic surface: 400.087  Hydrophilic surface: 165.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.