MMsINC Database Search


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MMsINC code: MMs01353639

Type: Neutral
Formula: C₁₇H₁₃N₃O₄

SMILES:

O1c2cc(NC(=O)COc3ncnc4c3cccc4)ccc2OC1

InChI:

InChI=1/C17H13N3O4/c21-16(20-11-5-6-14-15(7-11)24-10-23-14)8-22-17-12-3-1-2-4-13(12)18-9-19-17/h1-7,9H,8,10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9578 kcal/mol

Physical Properties
Molecular Weight: 323.308 g/mol	logS: -4.44759	SlogP: 2.376	Reactive groups: 0

Topological Properties
Globularity: 0.0118844	Sterimol/B1: 2.50125	Sterimol/B2: 2.55754	Sterimol/B3: 3.10586
Sterimol/B4: 7.37541	Sterimol/L: 18.7688

Surface and Volume Properties
Accessible surface: 558.764	Positive charged surface: 360.675	Negative charged surface: 192.554	Volume: 286.875
Hydrophobic surface: 390.036	Hydrophilic surface: 168.728

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