MMsINC Database Search


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MMsINC code: MMs00254640

Type: Neutral
Formula: C₁₁H₇N₃

SMILES:

n1cnccc1-c1ccc(cc1)C#N

InChI:

InChI=1/C11H7N3/c12-7-9-1-3-10(4-2-9)11-5-6-13-8-14-11/h1-6,8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7916 kcal/mol

Physical Properties
Molecular Weight: 181.198 g/mol	logS: -3.03385	SlogP: 2.01528	Reactive groups: 0

Topological Properties
Globularity: 2.61647e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09838	Sterimol/B3: 2.54432
Sterimol/B4: 4.85437	Sterimol/L: 13.3246

Surface and Volume Properties
Accessible surface: 373.701	Positive charged surface: 217.83	Negative charged surface: 150.336	Volume: 180.875
Hydrophobic surface: 234.197	Hydrophilic surface: 139.504

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.