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NCID-ZINC05552620

 MMsINC code: MMs02474656
Type: Neutral
Formula: C19H18ClN5
SMILES:   Clc1cc(N=Nc2ccc(N(CCC#N)CCC#N)cc2C)ccc1
InChI:   InChI=1/C19H18ClN5/c1-15-13-18(25(11-3-9-21)12-4-10-22)7-8-19(15)24-23-17-6-2-5-16(20)14-17/h2,5-8,13-14H,3-4,11-12H2,1H3/b24-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.841 g/mol  logS: -4.61843  SlogP: 5.69759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296069  Sterimol/B1: 2.56031  Sterimol/B2: 3.02929  Sterimol/B3: 3.86724
  Sterimol/B4: 9.20488  Sterimol/L: 17.5627 
 
 Surface and Volume Properties
  Accessible surface: 641.13  Positive charged surface: 335.335  Negative charged surface: 305.795  Volume: 342.625
  Hydrophobic surface: 468.385  Hydrophilic surface: 172.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.