MMsINC Database Search


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MMsINC code: MMs02626501

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

O(C)c1cc2cc([nH]c2cc1)CN

InChI:

InChI=1/C10H12N2O/c1-13-9-2-3-10-7(5-9)4-8(6-11)12-10/h2-5,12H,6,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4836 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -1.543	SlogP: 1.9016	Reactive groups: 0

Topological Properties
Globularity: 0.0312638	Sterimol/B1: 2.61716	Sterimol/B2: 2.80972	Sterimol/B3: 3.52129
Sterimol/B4: 4.39052	Sterimol/L: 13.7014

Surface and Volume Properties
Accessible surface: 396.351	Positive charged surface: 285.354	Negative charged surface: 104.488	Volume: 178.5
Hydrophobic surface: 283.4	Hydrophilic surface: 112.951

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02626502
PUBCHEM-ZINC00012384