MMsINC Database Search


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MMsINC code: MMs02099661

Type: Neutral
Formula: C₁₁H₈N₄

SMILES:

n1cc(cnc1Nc1ccccc1)C#N

InChI:

InChI=1/C11H8N4/c12-6-9-7-13-11(14-8-9)15-10-4-2-1-3-5-10/h1-5,7-8H,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3845 kcal/mol

Physical Properties
Molecular Weight: 196.213 g/mol	logS: -2.86073	SlogP: 2.09188	Reactive groups: 0

Topological Properties
Globularity: 0.0266932	Sterimol/B1: 2.4917	Sterimol/B2: 2.74913	Sterimol/B3: 3.0753
Sterimol/B4: 4.61856	Sterimol/L: 13.7614

Surface and Volume Properties
Accessible surface: 402.383	Positive charged surface: 249.676	Negative charged surface: 152.707	Volume: 189.625
Hydrophobic surface: 273.103	Hydrophilic surface: 129.28

Pharmacophoric Properties
Hydrogen bond donors: 1	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.