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CHEMBLOCK-ZINC04623194

 MMsINC code: MMs00563562
Type: Tautomer
Formula: C17H14N6
SMILES:   [nH]1cc(c2c1cccc2)C1n2c3c(nc2NC(=N1)N)cccc3
InChI:   InChI=1/C17H14N6/c18-16-21-15(11-9-19-12-6-2-1-5-10(11)12)23-14-8-4-3-7-13(14)20-17(23)22-16/h1-9,15,19H,(H3,18,20,21,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.341 g/mol  logS: -4.63177  SlogP: 2.9002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133624  Sterimol/B1: 2.40081  Sterimol/B2: 4.58104  Sterimol/B3: 5.1697
  Sterimol/B4: 6.96278  Sterimol/L: 14.3403 
 
 Surface and Volume Properties
  Accessible surface: 518.587  Positive charged surface: 315.007  Negative charged surface: 200.073  Volume: 281.5
  Hydrophobic surface: 330.559  Hydrophilic surface: 188.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00563561
CHEMBLOCK-ZINC04623194