MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00260939

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

Oc1cc(C)c(N\C=C\2/C(=O)N(c3ccccc3)C(=O)NC/2=O)cc1

InChI:

InChI=1/C18H15N3O4/c1-11-9-13(22)7-8-15(11)19-10-14-16(23)20-18(25)21(17(14)24)12-5-3-2-4-6-12/h2-10,19,22H,1H3,(H,20,23,25)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5348 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -3.91714	SlogP: 2.27942	Reactive groups: 0

Topological Properties
Globularity: 0.0390096	Sterimol/B1: 2.29523	Sterimol/B2: 3.43474	Sterimol/B3: 3.56822
Sterimol/B4: 8.27477	Sterimol/L: 16.37

Surface and Volume Properties
Accessible surface: 567.551	Positive charged surface: 310.649	Negative charged surface: 256.902	Volume: 302.625
Hydrophobic surface: 382.99	Hydrophilic surface: 184.561

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.