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IBS-ZINC01649533

 MMsINC code: MMs01771658
Type: Neutral
Formula: C17H21N7O3
SMILES:   O=C1N(C)C(=O)N(c2nc([nH]c12)N=NN(C(C(O)c1ccccc1)C)C)C
InChI:   InChI=1/C17H21N7O3/c1-10(13(25)11-8-6-5-7-9-11)24(4)21-20-16-18-12-14(19-16)22(2)17(27)23(3)15(12)26/h5-10,13,25H,1-4H3,(H,18,19)/b21-20+/t10-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.401 g/mol  logS: -3.13044  SlogP: 2.1996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409559  Sterimol/B1: 2.32486  Sterimol/B2: 4.99387  Sterimol/B3: 5.2905
  Sterimol/B4: 5.2974  Sterimol/L: 18.6614 
 
 Surface and Volume Properties
  Accessible surface: 633.139  Positive charged surface: 453.657  Negative charged surface: 179.482  Volume: 339.875
  Hydrophobic surface: 452.968  Hydrophilic surface: 180.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.