MMsINC Database Search


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MMsINC code: MMs00004963

Type: Neutral
Formula: C₁₀H₁₀N₂

SMILES:

Nc1c2c(ccc1)c(N)ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7693 kcal/mol

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

Topological Properties
Globularity: 3.65797e-07	Sterimol/B1: 2.09745	Sterimol/B2: 2.09874	Sterimol/B3: 2.52264
Sterimol/B4: 6.85926	Sterimol/L: 10.166

Surface and Volume Properties
Accessible surface: 340.403	Positive charged surface: 200.301	Negative charged surface: 129.031	Volume: 161.875
Hydrophobic surface: 235.804	Hydrophilic surface: 104.599

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.