MMsINC Database Search


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MMsINC code: MMs00130659

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O(CC)c1ccc(NC(=O)c2cc3nccnc3cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6859 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.03166	SlogP: 3.2808	Reactive groups: 0

Topological Properties
Globularity: 0.0109255	Sterimol/B1: 2.64244	Sterimol/B2: 2.72768	Sterimol/B3: 3.14151
Sterimol/B4: 5.19636	Sterimol/L: 19.1885

Surface and Volume Properties
Accessible surface: 548.297	Positive charged surface: 361.719	Negative charged surface: 186.578	Volume: 280.25
Hydrophobic surface: 436.923	Hydrophilic surface: 111.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.