MMsINC Database Search


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MMsINC code: MMs00905096

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C1Nc2c(C=C1C(=O)NCc1ccccc1)c(ncc2)C

InChI:

InChI=1/C17H15N3O2/c1-11-13-9-14(17(22)20-15(13)7-8-18-11)16(21)19-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2326 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.2205	SlogP: 2.30832	Reactive groups: 0

Topological Properties
Globularity: 0.0430155	Sterimol/B1: 2.10936	Sterimol/B2: 3.61818	Sterimol/B3: 3.6869
Sterimol/B4: 6.77612	Sterimol/L: 16.4523

Surface and Volume Properties
Accessible surface: 531.772	Positive charged surface: 335.37	Negative charged surface: 196.402	Volume: 276.625
Hydrophobic surface: 415.77	Hydrophilic surface: 116.002

Pharmacophoric Properties
Hydrogen bond donors: 2	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.