MMsINC Database Search


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MMsINC code: MMs02613800

Type: Neutral
Formula: C₁₅H₁₀N₄

SMILES:

n1ccc(cc1)-c1cn(nc1)-c1ccc(cc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.059 kcal/mol

Physical Properties
Molecular Weight: 246.273 g/mol	logS: -3.05796	SlogP: 2.80598	Reactive groups: 0

Topological Properties
Globularity: 5.42635e-07	Sterimol/B1: 2.0992	Sterimol/B2: 2.1019	Sterimol/B3: 3.2653
Sterimol/B4: 5.32568	Sterimol/L: 16.7515

Surface and Volume Properties
Accessible surface: 471.573	Positive charged surface: 266.89	Negative charged surface: 204.683	Volume: 241.375
Hydrophobic surface: 349.474	Hydrophilic surface: 122.099

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.