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CHEMBLOCK-ZINC04622646

 MMsINC code: MMs00563231
Type: Neutral
Formula: C15H13N5O
SMILES:   Oc1ccccc1C1n2c3c(nc2NC(=N1)N)cccc3
InChI:   InChI=1/C15H13N5O/c16-14-18-13(9-5-1-4-8-12(9)21)20-11-7-3-2-6-10(11)17-15(20)19-14/h1-8,13,21H,(H3,16,17,18,19)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.303 g/mol  logS: -3.97992  SlogP: 2.1245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17179  Sterimol/B1: 2.68965  Sterimol/B2: 3.06544  Sterimol/B3: 4.52111
  Sterimol/B4: 8.50771  Sterimol/L: 12.4598 
 
 Surface and Volume Properties
  Accessible surface: 471.716  Positive charged surface: 291.957  Negative charged surface: 179.759  Volume: 255.125
  Hydrophobic surface: 298.653  Hydrophilic surface: 173.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.