MMsINC Database Search


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MMsINC code: MMs03231644

Type: Neutral
Formula: C₁₀H₇N₃

SMILES:

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

InChI:

InChI=1/C10H7N3/c1-8(10(6-11)7-12)9-2-4-13-5-3-9/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.236 kcal/mol

Physical Properties
Molecular Weight: 169.187 g/mol	logS: -1.70085	SlogP: 1.90227	Reactive groups: 0

Topological Properties
Globularity: 0.172503	Sterimol/B1: 2.22302	Sterimol/B2: 2.26702	Sterimol/B3: 4.01228
Sterimol/B4: 6.25472	Sterimol/L: 11.3261

Surface and Volume Properties
Accessible surface: 368.442	Positive charged surface: 219.512	Negative charged surface: 148.93	Volume: 171.5
Hydrophobic surface: 218.133	Hydrophilic surface: 150.309

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.