MMsINC Database Search


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MMsINC code: MMs01967270

Type: Neutral
Formula: C₁₈H₁₈N₄O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=N\NC(=O)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C18H18N4O4/c1-24-15-6-11(7-16(25-2)17(15)26-3)9-21-22-18(23)12-4-5-13-14(8-12)20-10-19-13/h4-10H,1-3H3,(H,19,20)(H,22,23)/b21-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.231 kcal/mol

Physical Properties
Molecular Weight: 354.366 g/mol	logS: -4.10899	SlogP: 2.3526	Reactive groups: 0

Topological Properties
Globularity: 0.00923955	Sterimol/B1: 2.10561	Sterimol/B2: 2.50903	Sterimol/B3: 3.12659
Sterimol/B4: 9.33313	Sterimol/L: 20.2868

Surface and Volume Properties
Accessible surface: 638.659	Positive charged surface: 480.307	Negative charged surface: 158.352	Volume: 326.25
Hydrophobic surface: 488.863	Hydrophilic surface: 149.796

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

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Ions/Tautomers related molecules: no related molecules available.