MMsINC Database Search


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MMsINC code: MMs01329019

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)c1cc[n+]([O-])cc1

InChI:

InChI=1/C14H13N3O3/c1-10(18)15-12-2-4-13(5-3-12)16-14(19)11-6-8-17(20)9-7-11/h2-9H,1H3,(H,15,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6154 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -2.63947	SlogP: 1.5307	Reactive groups: 0

Topological Properties
Globularity: 0.0151835	Sterimol/B1: 2.6486	Sterimol/B2: 2.81209	Sterimol/B3: 3.26945
Sterimol/B4: 4.61709	Sterimol/L: 17.9184

Surface and Volume Properties
Accessible surface: 496.198	Positive charged surface: 256.191	Negative charged surface: 240.008	Volume: 250.125
Hydrophobic surface: 364.709	Hydrophilic surface: 131.489

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.