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IFLAB-ZINC00213892

 MMsINC code: MMs01977462
Type: Tautomer
Formula: C14H13N5
SMILES:   [nH]1c2ncnc(N3c4c(CC3C)cccc4)c2nc1
InChI:   InChI=1/C14H13N5/c1-9-6-10-4-2-3-5-11(10)19(9)14-12-13(16-7-15-12)17-8-18-14/h2-5,7-9H,6H2,1H3,(H,15,16,17,18)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.293 g/mol  logS: -4.04555  SlogP: 2.43557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439259  Sterimol/B1: 2.3805  Sterimol/B2: 2.56539  Sterimol/B3: 3.71434
  Sterimol/B4: 7.5372  Sterimol/L: 13.4651 
 
 Surface and Volume Properties
  Accessible surface: 450.53  Positive charged surface: 330.386  Negative charged surface: 120.144  Volume: 236.75
  Hydrophobic surface: 341.324  Hydrophilic surface: 109.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01977461
IFLAB-ZINC00213892