MMsINC Database Search


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MMsINC code: MMs03243594

Type: Neutral
Formula: C₂₄H₁₈N₆

SMILES:

n12c(nc3c1cccc3)C(C#N)=C(C)C(Cc1ccccc1)=C2Nc1ncccn1

InChI:

InChI=1/C24H18N6/c1-16-18(14-17-8-3-2-4-9-17)22(29-24-26-12-7-13-27-24)30-21-11-6-5-10-20(21)28-23(30)19(16)15-25/h2-13H,14H2,1H3,(H,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.388 kcal/mol

Physical Properties
Molecular Weight: 390.45 g/mol	logS: -6.43768	SlogP: 4.66035	Reactive groups: 0

Topological Properties
Globularity: 0.133113	Sterimol/B1: 3.4732	Sterimol/B2: 4.24242	Sterimol/B3: 4.41601
Sterimol/B4: 9.09965	Sterimol/L: 14.7981

Surface and Volume Properties
Accessible surface: 599.575	Positive charged surface: 355.246	Negative charged surface: 244.329	Volume: 375.5
Hydrophobic surface: 481.732	Hydrophilic surface: 117.843

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.