MMsINC Database Search


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MMsINC code: MMs02863021

Type: Neutral
Formula: C₇H₁₀N₂

SMILES:

Nc1cc(cc(N)c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3278 kcal/mol

Physical Properties
Molecular Weight: 122.171 g/mol	logS: -1.30056	SlogP: 1.15942	Reactive groups: 0

Topological Properties
Globularity: 0.0222743	Sterimol/B1: 2.10275	Sterimol/B2: 2.51209	Sterimol/B3: 4.55721
Sterimol/B4: 4.5582	Sterimol/L: 8.81555

Surface and Volume Properties
Accessible surface: 313.839	Positive charged surface: 215.815	Negative charged surface: 98.0249	Volume: 131.875
Hydrophobic surface: 191.885	Hydrophilic surface: 121.954

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.