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PUBCHEM-ZINC04202970

MMsINC code: MMs03099248

Type: Neutral
Formula: C₁₀H₁₀N₂

SMILES:

n1c2c(cc(cc2)CN)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9442 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 158.204 g/mol	logS: -1.63834	SlogP: 1.9599	Reactive groups: 0

Topological Properties
Globularity: 0.0407297	Sterimol/B1: 2.57211	Sterimol/B2: 2.80584	Sterimol/B3: 3.04324
Sterimol/B4: 5.27322	Sterimol/L: 11.6434

Surface and Volume Properties
Accessible surface: 355.753	Positive charged surface: 238.687	Negative charged surface: 111.531	Volume: 165.625
Hydrophobic surface: 261.608	Hydrophilic surface: 94.145

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03099249
PUBCHEM-ZINC04202970