MMsINC Database Search


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MMsINC code: MMs00448717

Type: Neutral
Formula: C₁₀H₁₀N₂

SMILES:

n1c2c(cccc2)c(cc1N)C

InChI:

InChI=1/C10H10N2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4098 kcal/mol

Physical Properties
Molecular Weight: 158.204 g/mol	logS: -2.47948	SlogP: 2.12542	Reactive groups: 0

Topological Properties
Globularity: 0.0142668	Sterimol/B1: 1.969	Sterimol/B2: 2.10119	Sterimol/B3: 2.51168
Sterimol/B4: 6.99646	Sterimol/L: 10.5866

Surface and Volume Properties
Accessible surface: 350.267	Positive charged surface: 211.846	Negative charged surface: 133.111	Volume: 163.375
Hydrophobic surface: 254.835	Hydrophilic surface: 95.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.