MMsINC Database Search


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MMsINC code: MMs03778636

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

Oc1n(c2c(cccc2)c1N=NC(=O)c1ccc(O)cc1)CC

InChI:

InChI=1/C17H15N3O3/c1-2-20-14-6-4-3-5-13(14)15(17(20)23)18-19-16(22)11-7-9-12(21)10-8-11/h3-10,21,23H,2H2,1H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1869 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.70751	SlogP: 4.2629	Reactive groups: 0

Topological Properties
Globularity: 0.0153663	Sterimol/B1: 2.04614	Sterimol/B2: 2.49218	Sterimol/B3: 3.41281
Sterimol/B4: 8.19016	Sterimol/L: 16.7738

Surface and Volume Properties
Accessible surface: 554.779	Positive charged surface: 307.901	Negative charged surface: 240.908	Volume: 289.625
Hydrophobic surface: 408.328	Hydrophilic surface: 146.451

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.