MMsINC Database Search


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MMsINC code: MMs01340093

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O(CC(=O)N(C)c1ccccc1)c1ncnc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.866 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.3865	SlogP: 2.6716	Reactive groups: 0

Topological Properties
Globularity: 0.0349031	Sterimol/B1: 2.81792	Sterimol/B2: 3.02667	Sterimol/B3: 3.88234
Sterimol/B4: 7.10162	Sterimol/L: 16.7974

Surface and Volume Properties
Accessible surface: 543.903	Positive charged surface: 346.19	Negative charged surface: 192.822	Volume: 283.125
Hydrophobic surface: 443.224	Hydrophilic surface: 100.679

Pharmacophoric Properties
Hydrogen bond donors: 0	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.