MMsINC Database Search


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MMsINC code: MMs01764065

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O(C)c1ccc(cc1)-c1n(cnc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8174 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.32867	SlogP: 2.4549	Reactive groups: 0

Topological Properties
Globularity: 0.0214513	Sterimol/B1: 2.27738	Sterimol/B2: 2.49342	Sterimol/B3: 2.74344
Sterimol/B4: 5.86447	Sterimol/L: 13.5196

Surface and Volume Properties
Accessible surface: 390.991	Positive charged surface: 300.642	Negative charged surface: 90.3491	Volume: 191.25
Hydrophobic surface: 353.726	Hydrophilic surface: 37.265

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.