MMsINC Database Search


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MMsINC code: MMs02121773

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

O(c1ccc(cc1)C(=O)Nc1ccc(OC)cc1)c1ncccn1

InChI:

InChI=1/C18H15N3O3/c1-23-15-9-5-14(6-10-15)21-17(22)13-3-7-16(8-4-13)24-18-19-11-2-12-20-18/h2-12H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1842 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -4.69256	SlogP: 3.5298	Reactive groups: 0

Topological Properties
Globularity: 0.0362167	Sterimol/B1: 2.91828	Sterimol/B2: 3.72434	Sterimol/B3: 3.86133
Sterimol/B4: 5.08052	Sterimol/L: 20.4425

Surface and Volume Properties
Accessible surface: 585.07	Positive charged surface: 387.938	Negative charged surface: 197.132	Volume: 300.625
Hydrophobic surface: 506.815	Hydrophilic surface: 78.255

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.