MMsINC Database Search


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MMsINC code: MMs00610548

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

o1c(nnc1-c1ccccc1)-c1cc(NC(=O)CC)ccc1

InChI:

InChI=1/C17H15N3O2/c1-2-15(21)18-14-10-6-9-13(11-14)17-20-19-16(22-17)12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9675 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -6.44879	SlogP: 3.7521	Reactive groups: 0

Topological Properties
Globularity: 0.00891003	Sterimol/B1: 2.09536	Sterimol/B2: 2.56108	Sterimol/B3: 3.18712
Sterimol/B4: 8.30399	Sterimol/L: 17.7764

Surface and Volume Properties
Accessible surface: 564.394	Positive charged surface: 324.712	Negative charged surface: 239.682	Volume: 282.75
Hydrophobic surface: 433.682	Hydrophilic surface: 130.712

Pharmacophoric Properties
Hydrogen bond donors: 1	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.