MMsINC Database Search


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MMsINC code: MMs00502563

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O=C\1N(c2ccc(cc2)C)C(=O)NC(=O)/C/1=C/c1[nH]ccc1

InChI:

InChI=1/C16H13N3O3/c1-10-4-6-12(7-5-10)19-15(21)13(14(20)18-16(19)22)9-11-3-2-8-17-11/h2-9,17H,1H3,(H,18,20,22)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7049 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -3.59903	SlogP: 1.98952	Reactive groups: 0

Topological Properties
Globularity: 0.0391962	Sterimol/B1: 2.84254	Sterimol/B2: 3.42008	Sterimol/B3: 3.51681
Sterimol/B4: 4.72578	Sterimol/L: 16.9572

Surface and Volume Properties
Accessible surface: 513.464	Positive charged surface: 280.753	Negative charged surface: 232.711	Volume: 268.125
Hydrophobic surface: 357.521	Hydrophilic surface: 155.943

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.