MMsINC Database Search


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MMsINC code: MMs01541408

Type: Neutral
Formula: C₁₈H₁₅N₃O₅

SMILES:

O1c2cc(NC(=O)C(OC(=O)c3nc4n(c3)C=CC=C4)C)ccc2OC1

InChI:

InChI=1/C18H15N3O5/c1-11(17(22)19-12-5-6-14-15(8-12)25-10-24-14)26-18(23)13-9-21-7-3-2-4-16(21)20-13/h2-9,11H,10H2,1H3,(H,19,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8838 kcal/mol

Physical Properties
Molecular Weight: 353.334 g/mol	logS: -3.42911	SlogP: 2.2933	Reactive groups: 0

Topological Properties
Globularity: 0.0221927	Sterimol/B1: 2.16983	Sterimol/B2: 2.42506	Sterimol/B3: 3.95051
Sterimol/B4: 7.01806	Sterimol/L: 20.5024

Surface and Volume Properties
Accessible surface: 615.625	Positive charged surface: 358.186	Negative charged surface: 257.439	Volume: 315.25
Hydrophobic surface: 426.933	Hydrophilic surface: 188.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.