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MMsINC code: MMs01344147

Type: Ionized
Formula: C₁₈H₁₅N₄O₄-

SMILES:

O(C)c1cc(ccc1OC)-c1nn(cc1C=C(C#N)C#N)CCC(=O)[O-]

InChI:

InChI=1/C18H16N4O4/c1-25-15-4-3-13(8-16(15)26-2)18-14(7-12(9-19)10-20)11-22(21-18)6-5-17(23)24/h3-4,7-8,11H,5-6H2,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9716 kcal/mol

Physical Properties
Molecular Weight: 351.342 g/mol	logS: -3.59279	SlogP: 1.40427	Reactive groups: 0

Topological Properties
Globularity: 0.0781921	Sterimol/B1: 2.95924	Sterimol/B2: 4.43327	Sterimol/B3: 6.3036
Sterimol/B4: 7.74506	Sterimol/L: 15.9791

Surface and Volume Properties
Accessible surface: 629.682	Positive charged surface: 390.281	Negative charged surface: 239.402	Volume: 324.875
Hydrophobic surface: 353.358	Hydrophilic surface: 276.324

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01344146
ENAMINE-ZINC03273741