MMsINC Database Search


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MMsINC code: MMs01953213

Type: Neutral
Formula: C₂₀H₁₅N₃O₄

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)\C=C\c2occc2)c(OC)cc1

InChI:

InChI=1/C20H15N3O4/c1-25-16-8-6-13(20-23-19-17(27-20)5-2-10-21-19)12-15(16)22-18(24)9-7-14-4-3-11-26-14/h2-12H,1H3,(H,22,24)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3538 kcal/mol

Physical Properties
Molecular Weight: 361.357 g/mol	logS: -7.42979	SlogP: 4.1433	Reactive groups: 0

Topological Properties
Globularity: 0.00972845	Sterimol/B1: 2.16305	Sterimol/B2: 2.45888	Sterimol/B3: 2.68015
Sterimol/B4: 11.5316	Sterimol/L: 19.0097

Surface and Volume Properties
Accessible surface: 641.164	Positive charged surface: 389.391	Negative charged surface: 251.773	Volume: 330.625
Hydrophobic surface: 523.121	Hydrophilic surface: 118.043

Pharmacophoric Properties
Hydrogen bond donors: 1	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.