MMsINC Database Search


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MMsINC code: MMs03218364

Type: Neutral
Formula: C₁₀H₁₀N₂

SMILES:

Nc1cc(N)cc2c1cccc2

InChI:

InChI=1/C10H10N2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1295 kcal/mol

Physical Properties
Molecular Weight: 158.204 g/mol	logS: -2.70452	SlogP: 2.0042	Reactive groups: 0

Topological Properties
Globularity: 1.69537e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0985	Sterimol/B3: 3.07646
Sterimol/B4: 5.93874	Sterimol/L: 10.81

Surface and Volume Properties
Accessible surface: 349.016	Positive charged surface: 207.718	Negative charged surface: 130.227	Volume: 162.875
Hydrophobic surface: 236.374	Hydrophilic surface: 112.642

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.