MMsINC Database Search


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MMsINC code: MMs02294268

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

O=C(\C=C(/O)\NCc1nc(ccc1)C)C

InChI:

InChI=1/C11H14N2O2/c1-8-4-3-5-10(13-8)7-12-11(15)6-9(2)14/h3-6,12,15H,7H2,1-2H3/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1423 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -0.90812	SlogP: 1.73442	Reactive groups: 1

Topological Properties
Globularity: 0.0760649	Sterimol/B1: 2.25292	Sterimol/B2: 2.9242	Sterimol/B3: 3.77274
Sterimol/B4: 6.0197	Sterimol/L: 14.4028

Surface and Volume Properties
Accessible surface: 447.676	Positive charged surface: 288.312	Negative charged surface: 159.364	Volume: 205
Hydrophobic surface: 355.595	Hydrophilic surface: 92.081

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02294270 NCID-ZINC01655671	MMs02294271 NCID-ZINC01655671	MMs02294272 NCID-ZINC01655671
MMs02294269 NCID-ZINC01655671