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NCID-ZINC01556878

 MMsINC code: MMs02220229
Type: Neutral
Formula: C15H15N5O2
SMILES:   O(C(=O)c1ccc(NCc2nc(C#N)c(nc2)N)cc1)CC
InChI:   InChI=1/C15H15N5O2/c1-2-22-15(21)10-3-5-11(6-4-10)18-8-12-9-19-14(17)13(7-16)20-12/h3-6,9,18H,2,8H2,1H3,(H2,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.318 g/mol  logS: -1.83081  SlogP: 1.98568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359025  Sterimol/B1: 2.13422  Sterimol/B2: 4.00126  Sterimol/B3: 4.69114
  Sterimol/B4: 5.80222  Sterimol/L: 19.1728 
 
 Surface and Volume Properties
  Accessible surface: 570.581  Positive charged surface: 375.685  Negative charged surface: 194.895  Volume: 279.75
  Hydrophobic surface: 308.968  Hydrophilic surface: 261.613
 
 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.