MMsINC Database Search


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MMsINC code: MMs02247132

Type: Neutral
Formula: C₈H₁₀N₂

SMILES:

[nH]1cccc1C(CC#N)C

InChI:

InChI=1/C8H10N2/c1-7(4-5-9)8-3-2-6-10-8/h2-3,6-7,10H,4H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7434 kcal/mol

Physical Properties
Molecular Weight: 134.182 g/mol	logS: -0.47711	SlogP: 2.03188	Reactive groups: 0

Topological Properties
Globularity: 0.165014	Sterimol/B1: 2.34945	Sterimol/B2: 2.43499	Sterimol/B3: 3.7704
Sterimol/B4: 4.11492	Sterimol/L: 11.3712

Surface and Volume Properties
Accessible surface: 331.654	Positive charged surface: 198.095	Negative charged surface: 133.559	Volume: 146.5
Hydrophobic surface: 193.752	Hydrophilic surface: 137.902

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.