MMsINC Database Search


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MMsINC code: MMs00020734

Type: Neutral
Formula: C₇H₁₀N₂

SMILES:

[nH]1nc2CCCCc2c1

InChI:

InChI=1/C7H10N2/c1-2-4-7-6(3-1)5-8-9-7/h5H,1-4H2,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2413 kcal/mol

Physical Properties
Molecular Weight: 122.171 g/mol	logS: -0.90973	SlogP: 1.28844	Reactive groups: 0

Topological Properties
Globularity: 0.120761	Sterimol/B1: 2.8781	Sterimol/B2: 2.98592	Sterimol/B3: 3.18516
Sterimol/B4: 4.50835	Sterimol/L: 9.30622

Surface and Volume Properties
Accessible surface: 298.795	Positive charged surface: 227.123	Negative charged surface: 71.6726	Volume: 126.625
Hydrophobic surface: 209.666	Hydrophilic surface: 89.129

Pharmacophoric Properties
Hydrogen bond donors: 2	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.