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MAYBRIDGE-ZINC00154398

 MMsINC code: MMs02142633
Type: Neutral
Formula: C18H17N5O2
SMILES:   O(C)c1cc(ccc1)\C=N\NC(=O)c1cnn(c1N)-c1ccccc1
InChI:   InChI=1/C18H17N5O2/c1-25-15-9-5-6-13(10-15)11-20-22-18(24)16-12-21-23(17(16)19)14-7-3-2-4-8-14/h2-12H,19H2,1H3,(H,22,24)/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.367 g/mol  logS: -3.77458  SlogP: 2.227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00558584  Sterimol/B1: 2.59759  Sterimol/B2: 2.69986  Sterimol/B3: 3.45224
  Sterimol/B4: 4.85573  Sterimol/L: 21.9844 
 
 Surface and Volume Properties
  Accessible surface: 612.16  Positive charged surface: 380.337  Negative charged surface: 231.823  Volume: 319.875
  Hydrophobic surface: 479.584  Hydrophilic surface: 132.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.