MMsINC Database Search


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MMsINC code: MMs02101403

Type: Neutral
Formula: C₁₈H₁₄N₄

SMILES:

n1c(-c2ccccc2)c(C#N)c(nc1-c1ccccc1)NC

InChI:

InChI=1/C18H14N4/c1-20-18-15(12-19)16(13-8-4-2-5-9-13)21-17(22-18)14-10-6-3-7-11-14/h2-11H,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0243 kcal/mol

Physical Properties
Molecular Weight: 286.338 g/mol	logS: -5.82723	SlogP: 3.72398	Reactive groups: 0

Topological Properties
Globularity: 0.0228542	Sterimol/B1: 2.56235	Sterimol/B2: 2.57201	Sterimol/B3: 2.92433
Sterimol/B4: 9.67669	Sterimol/L: 14.6593

Surface and Volume Properties
Accessible surface: 534.117	Positive charged surface: 310.77	Negative charged surface: 213.711	Volume: 284.625
Hydrophobic surface: 432.375	Hydrophilic surface: 101.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.