MMsINC Database Search


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MMsINC code: MMs02175463

Type: Neutral
Formula: C₁₀H₈N₄

SMILES:

n1cn(nc1)Cc1ccc(cc1)C#N

InChI:

InChI=1/C10H8N4/c11-5-9-1-3-10(4-2-9)6-14-8-12-7-13-14/h1-4,7-8H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7909 kcal/mol

Physical Properties
Molecular Weight: 184.202 g/mol	logS: -1.99622	SlogP: 1.46448	Reactive groups: 0

Topological Properties
Globularity: 0.148781	Sterimol/B1: 2.65498	Sterimol/B2: 2.78816	Sterimol/B3: 4.20323
Sterimol/B4: 4.54669	Sterimol/L: 12.7183

Surface and Volume Properties
Accessible surface: 387.967	Positive charged surface: 246.21	Negative charged surface: 141.758	Volume: 181.625
Hydrophobic surface: 232.266	Hydrophilic surface: 155.701

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.