MMsINC Database Search


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MMsINC code: MMs00004702

Type: Neutral
Formula: C₇H₁₀N₂

SMILES:

Nc1c(cccc1N)C

InChI:

InChI=1/C7H10N2/c1-5-3-2-4-6(8)7(5)9/h2-4H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1345 kcal/mol

Physical Properties
Molecular Weight: 122.171 g/mol	logS: -0.98711	SlogP: 1.15942	Reactive groups: 0

Topological Properties
Globularity: 0.0229394	Sterimol/B1: 2.10246	Sterimol/B2: 2.5123	Sterimol/B3: 3.6119
Sterimol/B4: 5.02312	Sterimol/L: 9.25164

Surface and Volume Properties
Accessible surface: 305.141	Positive charged surface: 200.979	Negative charged surface: 104.162	Volume: 131.5
Hydrophobic surface: 207.426	Hydrophilic surface: 97.715

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.