MMsINC Database Search


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MMsINC code: MMs00172143

Type: Neutral
Formula: C₁₅H₁₀N₄

SMILES:

n1n(cc(C#N)c1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C15H10N4/c16-9-13-11-19(14-6-2-1-3-7-14)18-15(13)12-5-4-8-17-10-12/h1-8,10-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3272 kcal/mol

Physical Properties
Molecular Weight: 246.273 g/mol	logS: -3.02676	SlogP: 2.80598	Reactive groups: 0

Topological Properties
Globularity: 0.0138657	Sterimol/B1: 2.65766	Sterimol/B2: 2.68716	Sterimol/B3: 3.43816
Sterimol/B4: 6.69889	Sterimol/L: 15.1874

Surface and Volume Properties
Accessible surface: 474.609	Positive charged surface: 255.281	Negative charged surface: 219.328	Volume: 240.75
Hydrophobic surface: 360.408	Hydrophilic surface: 114.201

Pharmacophoric Properties
Hydrogen bond donors: 0	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.