MMsINC Database Search


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MMsINC code: MMs00006965

Type: Neutral
Formula: C₇H₁₀N₂

SMILES:

Nc1ccc(N)cc1C

InChI:

InChI=1/C7H10N2/c1-5-4-6(8)2-3-7(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)=37.1449 kcal/mol

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

Topological Properties
Globularity: 0.0192176	Sterimol/B1: 2.10079	Sterimol/B2: 2.39492	Sterimol/B3: 2.51203
Sterimol/B4: 5.80271	Sterimol/L: 9.3427

Surface and Volume Properties
Accessible surface: 309.031	Positive charged surface: 208.909	Negative charged surface: 100.122	Volume: 129.875
Hydrophobic surface: 196.322	Hydrophilic surface: 112.709

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.