MMsINC Database Search


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MMsINC code: MMs00100930

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)CCc1ccccc1

InChI:

InChI=1/C17H15N3O2/c21-15(11-10-12-6-2-1-3-7-12)19-20-16-13-8-4-5-9-14(13)18-17(16)22/h1-9H,10-11H2,(H,19,21)(H,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.015 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.13127	SlogP: 2.09177	Reactive groups: 0

Topological Properties
Globularity: 0.0391089	Sterimol/B1: 3.55574	Sterimol/B2: 3.644	Sterimol/B3: 3.79798
Sterimol/B4: 6.33996	Sterimol/L: 16.7586

Surface and Volume Properties
Accessible surface: 557.577	Positive charged surface: 306.723	Negative charged surface: 250.854	Volume: 279.625
Hydrophobic surface: 406.836	Hydrophilic surface: 150.741

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.