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NCID-ZINC05552614

 MMsINC code: MMs02474649
Type: Neutral
Formula: C20H19N5O2
SMILES:   OC(=O)c1ccc(N=Nc2ccc(N(CCC#N)CCC#N)cc2C)cc1
InChI:   InChI=1/C20H19N5O2/c1-15-14-18(25(12-2-10-21)13-3-11-22)8-9-19(15)24-23-17-6-4-16(5-7-17)20(26)27/h4-9,14H,2-3,12-13H2,1H3,(H,26,27)/b24-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1412 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: 0.0222278  Sterimol/B1: 2.5601  Sterimol/B2: 3.05942  Sterimol/B3: 3.86671
  Sterimol/B4: 9.17592  Sterimol/L: 19.28 
 
 Surface and Volume Properties
  Accessible surface: 657.848  Positive charged surface: 380.214  Negative charged surface: 277.634  Volume: 354
  Hydrophobic surface: 389.019  Hydrophilic surface: 268.829
 
 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


MMs02474650
NCID-ZINC05552614