MMsINC Database Search


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MMsINC code: MMs00890702

Type: Neutral
Formula: C₁₉H₁₄N₄O₄

SMILES:

O1c2cc(NC(=O)c3n(c4N=C5N(C=CC=C5)C(=O)c4c3)C)ccc2OC1

InChI:

InChI=1/C19H14N4O4/c1-22-13(18(24)20-11-5-6-14-15(8-11)27-10-26-14)9-12-17(22)21-16-4-2-3-7-23(16)19(12)25/h2-9H,10H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2696 kcal/mol

Physical Properties
Molecular Weight: 362.345 g/mol	logS: -3.73919	SlogP: 2.9346	Reactive groups: 0

Topological Properties
Globularity: 0.00999097	Sterimol/B1: 1.969	Sterimol/B2: 2.87892	Sterimol/B3: 3.08264
Sterimol/B4: 7.24062	Sterimol/L: 19.7618

Surface and Volume Properties
Accessible surface: 585.054	Positive charged surface: 353.198	Negative charged surface: 231.855	Volume: 315.5
Hydrophobic surface: 436.154	Hydrophilic surface: 148.9

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.