MMsINC Database Search


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MMsINC code: MMs01973728

Type: Neutral
Formula: C₉H₅N₃

SMILES:

n1cc(ccc1)C=C(C#N)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4041 kcal/mol

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

Topological Properties
Globularity: 0.0306509	Sterimol/B1: 2.17684	Sterimol/B2: 3.19216	Sterimol/B3: 3.40821
Sterimol/B4: 5.00405	Sterimol/L: 12.0264

Surface and Volume Properties
Accessible surface: 339.308	Positive charged surface: 194.672	Negative charged surface: 144.636	Volume: 151.875
Hydrophobic surface: 182.46	Hydrophilic surface: 156.848

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.