MMsINC Database Search


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MMsINC code: MMs02859123

Type: Neutral
Formula: C₉H₅N₃

SMILES:

n1ccc(cc1)C=C(C#N)C#N

InChI:

InChI=1/C9H5N3/c10-6-9(7-11)5-8-1-3-12-4-2-8/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8083 kcal/mol

Physical Properties
Molecular Weight: 155.16 g/mol	logS: -1.37045	SlogP: 1.51217	Reactive groups: 0

Topological Properties
Globularity: 0.0335037	Sterimol/B1: 2.097	Sterimol/B2: 3.32047	Sterimol/B3: 3.32507
Sterimol/B4: 4.7677	Sterimol/L: 11.4342

Surface and Volume Properties
Accessible surface: 341.808	Positive charged surface: 199.072	Negative charged surface: 142.736	Volume: 152.625
Hydrophobic surface: 183.043	Hydrophilic surface: 158.765

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.