MMsINC Database Search


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MMsINC code: MMs00563838

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

Oc1cc(ccc1)CC(=O)NC1=CC(=CNC1=O)c1ccncc1

InChI:

InChI=1/C18H15N3O3/c22-15-3-1-2-12(8-15)9-17(23)21-16-10-14(11-20-18(16)24)13-4-6-19-7-5-13/h1-8,10-11,22H,9H2,(H,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.712 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -2.91523	SlogP: 1.50067	Reactive groups: 0

Topological Properties
Globularity: 0.085304	Sterimol/B1: 2.91788	Sterimol/B2: 3.83427	Sterimol/B3: 4.42289
Sterimol/B4: 5.41024	Sterimol/L: 16.8668

Surface and Volume Properties
Accessible surface: 577.525	Positive charged surface: 375.167	Negative charged surface: 202.357	Volume: 298.125
Hydrophobic surface: 403.985	Hydrophilic surface: 173.54

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.