MMsINC Database Search


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MMsINC code: MMs01293684

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O(C)c1cc(ccc1O)\C=N\NC(=O)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C17H15N3O3/c1-23-15-9-11(5-6-14(15)21)10-19-20-17(22)13-4-2-3-12-7-8-18-16(12)13/h2-10,18,21H,1H3,(H,20,22)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0202 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.51648	SlogP: 2.646	Reactive groups: 0

Topological Properties
Globularity: 0.00261049	Sterimol/B1: 2.36621	Sterimol/B2: 2.38365	Sterimol/B3: 2.91036
Sterimol/B4: 6.85347	Sterimol/L: 17.9843

Surface and Volume Properties
Accessible surface: 569.454	Positive charged surface: 348.978	Negative charged surface: 214.941	Volume: 291.125
Hydrophobic surface: 398.61	Hydrophilic surface: 170.844

Pharmacophoric Properties
Hydrogen bond donors: 3	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.