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PUBCHEM-ZINC00971776

 MMsINC code: MMs02746768
Type: Neutral
Formula: C16H17N5O2
SMILES:   O(C(=O)c1ccc(Nc2ncnc3n(ncc23)CC)cc1)CC
InChI:   InChI=1/C16H17N5O2/c1-3-21-15-13(9-19-21)14(17-10-18-15)20-12-7-5-11(6-8-12)16(22)23-4-2/h5-10H,3-4H2,1-2H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.345 g/mol  logS: -4.1967  SlogP: 3.0329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201478  Sterimol/B1: 2.34932  Sterimol/B2: 2.70178  Sterimol/B3: 3.99697
  Sterimol/B4: 6.45112  Sterimol/L: 18.7671 
 
 Surface and Volume Properties
  Accessible surface: 587.247  Positive charged surface: 415.425  Negative charged surface: 166.386  Volume: 296.875
  Hydrophobic surface: 421.458  Hydrophilic surface: 165.789
 
 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: no related molecules available.