MMsINC Database Search


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MMsINC code: MMs00582835

Type: Neutral
Formula: C₁₆H₁₃N₅O₃

SMILES:

O1CCOc2c1cc(NC(=O)c1cc(ncc1)-n1cnnc1)cc2

InChI:

InChI=1/C16H13N5O3/c22-16(11-3-4-17-15(7-11)21-9-18-19-10-21)20-12-1-2-13-14(8-12)24-6-5-23-13/h1-4,7-10H,5-6H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5775 kcal/mol

Physical Properties
Molecular Weight: 323.312 g/mol	logS: -2.97396	SlogP: 1.6858	Reactive groups: 0

Topological Properties
Globularity: 0.013112	Sterimol/B1: 2.26463	Sterimol/B2: 2.7187	Sterimol/B3: 3.31704
Sterimol/B4: 6.69117	Sterimol/L: 17.7362

Surface and Volume Properties
Accessible surface: 547.376	Positive charged surface: 370.251	Negative charged surface: 177.125	Volume: 285
Hydrophobic surface: 418.577	Hydrophilic surface: 128.799

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.