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MMsINC code: MMs02199078

Type: Tautomer
Formula: C₁₈H₁₈N₄O₄

SMILES:

O(C)c1ccc(cc1)\C=N/NC(=O)C(=O)N\N=C/c1ccc(OC)cc1

InChI:

InChI=1/C18H18N4O4/c1-25-15-7-3-13(4-8-15)11-19-21-17(23)18(24)22-20-12-14-5-9-16(26-2)10-6-14/h3-12H,1-2H3,(H,21,23)(H,22,24)/b19-11-,20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.468 kcal/mol

Physical Properties
Molecular Weight: 354.366 g/mol	logS: -4.05072	SlogP: 1.3042	Reactive groups: 0

Topological Properties
Globularity: 0.0445033	Sterimol/B1: 2.04867	Sterimol/B2: 3.55335	Sterimol/B3: 4.60317
Sterimol/B4: 5.96778	Sterimol/L: 19.9312

Surface and Volume Properties
Accessible surface: 631.059	Positive charged surface: 420.725	Negative charged surface: 210.334	Volume: 328.25
Hydrophobic surface: 448.398	Hydrophilic surface: 182.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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:

Parent related molecule:

MMs02199077
NANOSIN-ZINC01684668