MMsINC Database Search


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MMsINC code: MMs00699603

Type: Neutral
Formula: C₁₅H₁₃N₃O₃

SMILES:

O=C1N(CC(=O)Nc2c3c(ccc2)cccc3)C(=O)NC1

InChI:

InChI=1/C15H13N3O3/c19-13(9-18-14(20)8-16-15(18)21)17-12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,16,21)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3345 kcal/mol

Physical Properties
Molecular Weight: 283.287 g/mol	logS: -3.9088	SlogP: 1.3301	Reactive groups: 0

Topological Properties
Globularity: 0.0461044	Sterimol/B1: 3.37321	Sterimol/B2: 3.45281	Sterimol/B3: 4.1322
Sterimol/B4: 6.16374	Sterimol/L: 15.3135

Surface and Volume Properties
Accessible surface: 496.284	Positive charged surface: 288.132	Negative charged surface: 197.795	Volume: 256.5
Hydrophobic surface: 330.024	Hydrophilic surface: 166.26

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.