MMsINC Database Search


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MMsINC code: MMs00000649

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

O(c1cccnc1C)c1ncc(NC(Oc2ccccc2)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7526 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -3.2872	SlogP: 4.18822	Reactive groups: 0

Topological Properties
Globularity: 0.0464767	Sterimol/B1: 2.0471	Sterimol/B2: 3.69209	Sterimol/B3: 4.10083
Sterimol/B4: 6.67089	Sterimol/L: 18.3835

Surface and Volume Properties
Accessible surface: 581.692	Positive charged surface: 370.112	Negative charged surface: 211.58	Volume: 302.625
Hydrophobic surface: 511.293	Hydrophilic surface: 70.399

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.