MMsINC Database Search


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MMsINC code: MMs02227700

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C1N(C)C(=Nc2c1cccc2)CC

InChI:

InChI=1/C11H12N2O/c1-3-10-12-9-7-5-4-6-8(9)11(14)13(10)2/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5435 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.29459	SlogP: 2.2122	Reactive groups: 0

Topological Properties
Globularity: 0.0273749	Sterimol/B1: 2.06847	Sterimol/B2: 2.37644	Sterimol/B3: 2.50715
Sterimol/B4: 6.73286	Sterimol/L: 11.4477

Surface and Volume Properties
Accessible surface: 392.27	Positive charged surface: 268.126	Negative charged surface: 124.145	Volume: 187.75
Hydrophobic surface: 323.616	Hydrophilic surface: 68.654

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.