MMsINC Database Search


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MMsINC code: MMs02805589

Type: Neutral
Formula: C₂₄H₁₂N₆

SMILES:

n1c(nc(nc1-c1ccc(cc1)C#N)-c1ccc(cc1)C#N)-c1ccc(cc1)C#N

InChI:

InChI=1/C24H12N6/c25-13-16-1-7-19(8-2-16)22-28-23(20-9-3-17(14-26)4-10-20)30-24(29-22)21-11-5-18(15-27)6-12-21/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6449 kcal/mol

Physical Properties
Molecular Weight: 384.402 g/mol	logS: -9.55997	SlogP: 4.48765	Reactive groups: 0

Topological Properties
Globularity: 7.35874e-07	Sterimol/B1: 2.09811	Sterimol/B2: 2.1028	Sterimol/B3: 5.11423
Sterimol/B4: 12.4265	Sterimol/L: 17.5216

Surface and Volume Properties
Accessible surface: 671.83	Positive charged surface: 294.073	Negative charged surface: 361.151	Volume: 368.125
Hydrophobic surface: 399.348	Hydrophilic surface: 272.482

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.