MMsINC Database Search


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MMsINC code: MMs00174589

Type: Neutral
Formula: C₂₀H₁₃N₃O₄

SMILES:

o1c2cccnc2nc1-c1ccc(NC(=O)c2cc3OCOc3cc2)cc1

InChI:

InChI=1/C20H13N3O4/c24-19(13-5-8-15-17(10-13)26-11-25-15)22-14-6-3-12(4-7-14)20-23-18-16(27-20)2-1-9-21-18/h1-10H,11H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.265 kcal/mol

Physical Properties
Molecular Weight: 359.341 g/mol	logS: -7.07712	SlogP: 3.8708	Reactive groups: 0

Topological Properties
Globularity: 0.00655762	Sterimol/B1: 2.51727	Sterimol/B2: 2.68673	Sterimol/B3: 3.59595
Sterimol/B4: 4.23659	Sterimol/L: 21.6758

Surface and Volume Properties
Accessible surface: 601.239	Positive charged surface: 363.821	Negative charged surface: 237.417	Volume: 319.25
Hydrophobic surface: 447.867	Hydrophilic surface: 153.372

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.