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ENAMINE-ZINC03273810

MMsINC code: MMs01344211

Type: Ionized
Formula: C₁₈H₁₇N₄O₅-

SMILES:

O(C)c1cc(ccc1OC)-c1nn(cc1\C=C(/C(=O)N)\C#N)CCC(=O)[O-]

InChI:

InChI=1/C18H18N4O5/c1-26-14-4-3-11(8-15(14)27-2)17-13(7-12(9-19)18(20)25)10-22(21-17)6-5-16(23)24/h3-4,7-8,10H,5-6H2,1-2H3,(H2,20,25)(H,23,24)/p-1/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3746 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 369.357 g/mol	logS: -3.49398	SlogP: 0.365984	Reactive groups: 1

Topological Properties
Globularity: 0.0830359	Sterimol/B1: 2.92472	Sterimol/B2: 4.48852	Sterimol/B3: 6.28439
Sterimol/B4: 7.76535	Sterimol/L: 15.0475

Surface and Volume Properties
Accessible surface: 647.472	Positive charged surface: 422.891	Negative charged surface: 224.58	Volume: 338.5
Hydrophobic surface: 353.757	Hydrophilic surface: 293.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 2	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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Parent related molecule:

MMs01344210
ENAMINE-ZINC03273810