MMsINC Database Search


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MMsINC code: MMs00615010

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)N\N=C\c1ccncc1

InChI:

InChI=1/C15H15N3O3/c1-20-13-4-3-12(9-14(13)21-2)15(19)18-17-10-11-5-7-16-8-6-11/h3-10H,1-2H3,(H,18,19)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.546 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -2.38077	SlogP: 1.8627	Reactive groups: 0

Topological Properties
Globularity: 0.00436001	Sterimol/B1: 1.969	Sterimol/B2: 2.3732	Sterimol/B3: 2.38131
Sterimol/B4: 7.57899	Sterimol/L: 17.4925

Surface and Volume Properties
Accessible surface: 552.97	Positive charged surface: 408.583	Negative charged surface: 144.388	Volume: 270.25
Hydrophobic surface: 442.361	Hydrophilic surface: 110.609

Pharmacophoric Properties
Hydrogen bond donors: 1	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.