MMsINC Database Search


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MMsINC code: MMs01541616

Type: Neutral
Formula: C₁₈H₁₅N₃O₅

SMILES:

O(C(=O)c1nc2n(c1)C=CC=C2)CC(=O)Nc1ccc(cc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7905 kcal/mol

Physical Properties
Molecular Weight: 353.334 g/mol	logS: -3.52853	SlogP: 1.9627	Reactive groups: 0

Topological Properties
Globularity: 0.00891605	Sterimol/B1: 2.23646	Sterimol/B2: 3.22463	Sterimol/B3: 3.4513
Sterimol/B4: 6.03076	Sterimol/L: 21.9624

Surface and Volume Properties
Accessible surface: 638.812	Positive charged surface: 385.458	Negative charged surface: 253.354	Volume: 317.125
Hydrophobic surface: 471.77	Hydrophilic surface: 167.042

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.