MMsINC Database Search


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MMsINC code: MMs02140054

Type: Neutral
Formula: C₁₇H₁₃N₃O₃

SMILES:

o1cncc1-c1ccc(NC(=O)NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C17H13N3O3/c21-16(13-4-2-1-3-5-13)20-17(22)19-14-8-6-12(7-9-14)15-10-18-11-23-15/h1-11H,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3136 kcal/mol

Physical Properties
Molecular Weight: 307.309 g/mol	logS: -4.79311	SlogP: 3.3035	Reactive groups: 0

Topological Properties
Globularity: 0.00787553	Sterimol/B1: 2.44838	Sterimol/B2: 2.64749	Sterimol/B3: 3.98038
Sterimol/B4: 4.00544	Sterimol/L: 19.9493

Surface and Volume Properties
Accessible surface: 549.974	Positive charged surface: 334.078	Negative charged surface: 215.896	Volume: 282.25
Hydrophobic surface: 389.4	Hydrophilic surface: 160.574

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.