MMsINC Database Search


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MMsINC code: MMs03944674

Type: Neutral
Formula: C₁₇H₁₄N₄

SMILES:

[nH]1c(-c2ccccc2)c(nc1-c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C17H14N4/c1-11-15(12-7-3-2-4-8-12)21-16(18-11)17-19-13-9-5-6-10-14(13)20-17/h2-10H,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8436 kcal/mol

Physical Properties
Molecular Weight: 274.327 g/mol	logS: -6.06231	SlogP: 3.92842	Reactive groups: 0

Topological Properties
Globularity: 0.0195596	Sterimol/B1: 2.27138	Sterimol/B2: 2.42206	Sterimol/B3: 3.3172
Sterimol/B4: 7.12845	Sterimol/L: 17.0415

Surface and Volume Properties
Accessible surface: 527.323	Positive charged surface: 310.222	Negative charged surface: 217.101	Volume: 270.25
Hydrophobic surface: 452.498	Hydrophilic surface: 74.825

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.