MMsINC Database Search


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MMsINC code: MMs00246134

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O=C1N(c2ccccc2)C(=NC1)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C17H15N3O3/c1-23-16(22)12-7-9-13(10-8-12)19-17-18-11-15(21)20(17)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0878 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -4.15871	SlogP: 2.2879	Reactive groups: 0

Topological Properties
Globularity: 0.048829	Sterimol/B1: 3.69243	Sterimol/B2: 3.73782	Sterimol/B3: 4.15359
Sterimol/B4: 5.34955	Sterimol/L: 16.8524

Surface and Volume Properties
Accessible surface: 564.547	Positive charged surface: 359.437	Negative charged surface: 205.11	Volume: 288.625
Hydrophobic surface: 463.18	Hydrophilic surface: 101.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.