MMsINC Database Search


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MMsINC code: MMs00836593

Type: Neutral
Formula: C₁₈H₁₃N₃O₃

SMILES:

O(C)c1ccc(N2C3=NC(=O)NC(=O)C3=Cc3c2cccc3)cc1

InChI:

InChI=1/C18H13N3O3/c1-24-13-8-6-12(7-9-13)21-15-5-3-2-4-11(15)10-14-16(21)19-18(23)20-17(14)22/h2-10H,1H3,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7713 kcal/mol

Physical Properties
Molecular Weight: 319.32 g/mol	logS: -4.85248	SlogP: 2.8786	Reactive groups: 0

Topological Properties
Globularity: 0.0786858	Sterimol/B1: 2.80285	Sterimol/B2: 4.66455	Sterimol/B3: 6.10227
Sterimol/B4: 6.24428	Sterimol/L: 14.6049

Surface and Volume Properties
Accessible surface: 533.371	Positive charged surface: 324.957	Negative charged surface: 208.414	Volume: 289.375
Hydrophobic surface: 378.956	Hydrophilic surface: 154.415

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.