MMsINC Database Search


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MMsINC code: MMs02858740

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=Cc1c2cc(N(C)C)ccc2[nH]c1

InChI:

InChI=1/C11H12N2O/c1-13(2)9-3-4-11-10(5-9)8(7-14)6-12-11/h3-7,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0394 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -1.6083	SlogP: 2.0464	Reactive groups: 1

Topological Properties
Globularity: 0.0166055	Sterimol/B1: 2.51309	Sterimol/B2: 2.51346	Sterimol/B3: 4.07829
Sterimol/B4: 4.91412	Sterimol/L: 11.9463

Surface and Volume Properties
Accessible surface: 393.939	Positive charged surface: 270.277	Negative charged surface: 118.648	Volume: 190.75
Hydrophobic surface: 280.187	Hydrophilic surface: 113.752

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.