MMsINC Database Search


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MMsINC code: MMs01739246

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

O(CC(=O)N\N=C\c1ccccc1O)c1c2ncccc2ccc1

InChI:

InChI=1/C18H15N3O3/c22-15-8-2-1-5-14(15)11-20-21-17(23)12-24-16-9-3-6-13-7-4-10-19-18(13)16/h1-11,22H,12H2,(H,21,23)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.679 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -3.84156	SlogP: 2.4695	Reactive groups: 0

Topological Properties
Globularity: 0.00222627	Sterimol/B1: 2.32525	Sterimol/B2: 2.42466	Sterimol/B3: 4.40443
Sterimol/B4: 5.59937	Sterimol/L: 19.3317

Surface and Volume Properties
Accessible surface: 592.304	Positive charged surface: 367.905	Negative charged surface: 218.864	Volume: 300.375
Hydrophobic surface: 453.578	Hydrophilic surface: 138.726

Pharmacophoric Properties
Hydrogen bond donors: 2	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.