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NCID-ZINC05552618

 MMsINC code: MMs02474654
Type: Neutral
Formula: C20H19N5O2
SMILES:   OC(=O)c1cc(N=Nc2ccc(N(CCC#N)CCC#N)cc2C)ccc1
InChI:   InChI=1/C20H19N5O2/c1-15-13-18(25(11-3-9-21)12-4-10-22)7-8-19(15)24-23-17-6-2-5-16(14-17)20(26)27/h2,5-8,13-14H,3-4,11-12H2,1H3,(H,26,27)/b24-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.405 g/mol  logS: -3.85354  SlogP: 4.74239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244037  Sterimol/B1: 2.30609  Sterimol/B2: 2.5594  Sterimol/B3: 3.91655
  Sterimol/B4: 9.76619  Sterimol/L: 19.1427 
 
 Surface and Volume Properties
  Accessible surface: 658.245  Positive charged surface: 379.332  Negative charged surface: 278.913  Volume: 351.375
  Hydrophobic surface: 390.407  Hydrophilic surface: 267.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02474655
NCID-ZINC05552618