MMsINC Database Search


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MMsINC code: MMs02092229

Type: Neutral
Formula: C₇H₃N₃

SMILES:

n1c(cccc1C#N)C#N

InChI:

InChI=1/C7H3N3/c8-4-6-2-1-3-7(5-9)10-6/h1-3H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3664 kcal/mol

Physical Properties
Molecular Weight: 129.122 g/mol	logS: -1.13444	SlogP: 0.824968	Reactive groups: 0

Topological Properties
Globularity: 2.83761e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09857	Sterimol/B3: 2.56512
Sterimol/B4: 5.37544	Sterimol/L: 10.6008

Surface and Volume Properties
Accessible surface: 305.946	Positive charged surface: 142.131	Negative charged surface: 163.816	Volume: 125.625
Hydrophobic surface: 114.049	Hydrophilic surface: 191.897

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.