MMsINC Database Search


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MMsINC code: MMs00047496

Type: Neutral
Formula: C₈H₅N₃

SMILES:

[nH]1cccc1C=C(C#N)C#N

InChI:

InChI=1/C8H5N3/c9-5-7(6-10)4-8-2-1-3-11-8/h1-4,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9602 kcal/mol

Physical Properties
Molecular Weight: 143.149 g/mol	logS: -1.22473	SlogP: 1.44527	Reactive groups: 0

Topological Properties
Globularity: 0.000878883	Sterimol/B1: 2.10491	Sterimol/B2: 2.2143	Sterimol/B3: 3.40657
Sterimol/B4: 4.92314	Sterimol/L: 11.5047

Surface and Volume Properties
Accessible surface: 326.982	Positive charged surface: 144.78	Negative charged surface: 182.201	Volume: 142.25
Hydrophobic surface: 154.132	Hydrophilic surface: 172.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.