MMsINC Database Search


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MMsINC code: MMs00472862

Type: Neutral
Formula: C₁₈H₁₈N₄O₄

SMILES:

O(C)c1ccc(OC)cc1NC(=O)C(N1N=Nc2c(cccc2)C1=O)C

InChI:

InChI=1/C18H18N4O4/c1-11(22-18(24)13-6-4-5-7-14(13)20-21-22)17(23)19-15-10-12(25-2)8-9-16(15)26-3/h4-11H,1-3H3,(H,19,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.806 kcal/mol

Physical Properties
Molecular Weight: 354.366 g/mol	logS: -4.17912	SlogP: 3.1855	Reactive groups: 0

Topological Properties
Globularity: 0.0511357	Sterimol/B1: 2.51748	Sterimol/B2: 3.61753	Sterimol/B3: 4.15836
Sterimol/B4: 9.35269	Sterimol/L: 16.2991

Surface and Volume Properties
Accessible surface: 605.904	Positive charged surface: 394.736	Negative charged surface: 211.168	Volume: 326
Hydrophobic surface: 510.171	Hydrophilic surface: 95.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules: no related molecules available.