MMsINC Database Search


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MMsINC code: MMs00094683

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

O(C)c1ccc(OC)cc1\C=N\NC(=O)c1ncccc1

InChI:

InChI=1/C15H15N3O3/c1-20-12-6-7-14(21-2)11(9-12)10-17-18-15(19)13-5-3-4-8-16-13/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)=109.695 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -2.53369	SlogP: 1.8627	Reactive groups: 0

Topological Properties
Globularity: 0.00431693	Sterimol/B1: 2.3743	Sterimol/B2: 2.37637	Sterimol/B3: 2.86497
Sterimol/B4: 6.7108	Sterimol/L: 18.0726

Surface and Volume Properties
Accessible surface: 538.693	Positive charged surface: 397.143	Negative charged surface: 141.55	Volume: 270.25
Hydrophobic surface: 438.395	Hydrophilic surface: 100.298

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.