MMsINC Database Search


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MMsINC code: MMs00106386

Type: Neutral
Formula: C₁₉H₁₃N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)\C=C\c2occc2)ccc1

InChI:

InChI=1/C19H13N3O3/c23-17(9-8-15-6-3-11-24-15)21-14-5-1-4-13(12-14)19-22-18-16(25-19)7-2-10-20-18/h1-12H,(H,21,23)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3854 kcal/mol

Physical Properties
Molecular Weight: 331.331 g/mol	logS: -7.37941	SlogP: 4.1347	Reactive groups: 0

Topological Properties
Globularity: 0.00892305	Sterimol/B1: 2.41557	Sterimol/B2: 2.50397	Sterimol/B3: 2.92144
Sterimol/B4: 9.69739	Sterimol/L: 18.7515

Surface and Volume Properties
Accessible surface: 596.02	Positive charged surface: 328.516	Negative charged surface: 267.503	Volume: 305.625
Hydrophobic surface: 481.56	Hydrophilic surface: 114.46

Pharmacophoric Properties
Hydrogen bond donors: 1	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.