MMsINC Database Search


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MMsINC code: MMs00909244

Type: Neutral
Formula: C₁₅H₁₃N₃O₃

SMILES:

o1cccc1CNC(=O)C1=Cc2c(NC1=O)ccnc2C

InChI:

InChI=1/C15H13N3O3/c1-9-11-7-12(15(20)18-13(11)4-5-16-9)14(19)17-8-10-3-2-6-21-10/h2-7H,8H2,1H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3355 kcal/mol

Physical Properties
Molecular Weight: 283.287 g/mol	logS: -2.97207	SlogP: 1.90132	Reactive groups: 0

Topological Properties
Globularity: 0.0264313	Sterimol/B1: 1.98612	Sterimol/B2: 3.07015	Sterimol/B3: 3.49841
Sterimol/B4: 6.79048	Sterimol/L: 15.8759

Surface and Volume Properties
Accessible surface: 504.878	Positive charged surface: 306.918	Negative charged surface: 197.96	Volume: 257.875
Hydrophobic surface: 373.028	Hydrophilic surface: 131.85

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.