MMsINC Database Search


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MMsINC code: MMs01683750

Type: Neutral
Formula: C₂₂H₁₆N₆O₂

SMILES:

O=C(Nc1ccc(cc1)C#N)Nc1ccc(NC(=O)Nc2ccc(cc2)C#N)cc1

InChI:

InChI=1/C22H16N6O2/c23-13-15-1-5-17(6-2-15)25-21(29)27-19-9-11-20(12-10-19)28-22(30)26-18-7-3-16(14-24)4-8-18/h1-12H,(H2,25,27,29)(H2,26,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7059 kcal/mol

Physical Properties
Molecular Weight: 396.41 g/mol	logS: -5.82108	SlogP: 4.71797	Reactive groups: 0

Topological Properties
Globularity: 0.0481027	Sterimol/B1: 3.17978	Sterimol/B2: 4.13456	Sterimol/B3: 4.67489
Sterimol/B4: 5.93563	Sterimol/L: 23.5507

Surface and Volume Properties
Accessible surface: 696.107	Positive charged surface: 384.036	Negative charged surface: 312.071	Volume: 368.75
Hydrophobic surface: 418.02	Hydrophilic surface: 278.087

Pharmacophoric Properties
Hydrogen bond donors: 4	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.