MMsINC Database Search


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MMsINC code: MMs00013257

Type: Neutral
Formula: C₇H₈N₂

SMILES:

n1(cccc1CC#N)C

InChI:

InChI=1/C7H8N2/c1-9-6-2-3-7(9)4-5-8/h2-3,6H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9132 kcal/mol

Physical Properties
Molecular Weight: 120.155 g/mol	logS: -0.28743	SlogP: 1.45035	Reactive groups: 0

Topological Properties
Globularity: 0.164435	Sterimol/B1: 1.97471	Sterimol/B2: 2.64547	Sterimol/B3: 3.71899
Sterimol/B4: 6.06165	Sterimol/L: 9.29716

Surface and Volume Properties
Accessible surface: 313.424	Positive charged surface: 198.806	Negative charged surface: 114.618	Volume: 131.25
Hydrophobic surface: 204.618	Hydrophilic surface: 108.806

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.