MMsINC Database Search


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MMsINC code: MMs00402304

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

Oc1c2cc(ccc2ncc1NC(=O)NCC=C)C

InChI:

InChI=1/C14H15N3O2/c1-3-6-15-14(19)17-12-8-16-11-5-4-9(2)7-10(11)13(12)18/h3-5,7-8H,1,6H2,2H3,(H,16,18)(H2,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.778 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -2.62493	SlogP: 2.55632	Reactive groups: 0

Topological Properties
Globularity: 0.0238557	Sterimol/B1: 2.55138	Sterimol/B2: 3.01894	Sterimol/B3: 3.06021
Sterimol/B4: 5.63651	Sterimol/L: 17.4482

Surface and Volume Properties
Accessible surface: 501.535	Positive charged surface: 323.546	Negative charged surface: 172.954	Volume: 248.875
Hydrophobic surface: 318.664	Hydrophilic surface: 182.871

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: no related molecules available.