MMsINC Database Search


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MMsINC code: MMs02842412

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

ONC(Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C11H14N2O/c1-8(13-14)6-9-7-12-11-5-3-2-4-10(9)11/h2-5,7-8,12-14H,6H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6392 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.53177	SlogP: 2.07767	Reactive groups: 0

Topological Properties
Globularity: 0.0756783	Sterimol/B1: 3.0296	Sterimol/B2: 3.09339	Sterimol/B3: 4.29813
Sterimol/B4: 4.71071	Sterimol/L: 11.7288

Surface and Volume Properties
Accessible surface: 395.693	Positive charged surface: 258.774	Negative charged surface: 132.893	Volume: 195.75
Hydrophobic surface: 268.062	Hydrophilic surface: 127.631

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.