MMsINC Database Search


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

MMsINC code: MMs01760352

Type: Tautomer
Formula: C₂₁H₁₇N₃O₄

SMILES:

o1c(ccc1/C(/O)=C/1\C(N(C(=O)C\1=O)c1ncccn1)c1ccc(cc1)C)C

InChI:

InChI=1/C21H17N3O4/c1-12-4-7-14(8-5-12)17-16(18(25)15-9-6-13(2)28-15)19(26)20(27)24(17)21-22-10-3-11-23-21/h3-11,17,25H,1-2H3/b18-16+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6089 kcal/mol

Physical Properties
Molecular Weight: 375.384 g/mol	logS: -5.72994	SlogP: 3.40824	Reactive groups: 1

Topological Properties
Globularity: 0.144476	Sterimol/B1: 2.13802	Sterimol/B2: 3.00249	Sterimol/B3: 5.23066
Sterimol/B4: 10.1131	Sterimol/L: 16.0062

Surface and Volume Properties
Accessible surface: 622.571	Positive charged surface: 399.956	Negative charged surface: 222.615	Volume: 344.5
Hydrophobic surface: 508.945	Hydrophilic surface: 113.626

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs01760349
IBS-ZINC01020224