MMsINC Database Search


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MMsINC code: MMs00316896

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

O(\N=C(/N)\c1ccncc1)C(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H13N3O2/c18-16(13-7-9-19-10-8-13)20-22-17(21)15-6-5-12-3-1-2-4-14(12)11-15/h1-11H,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.123 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -4.54797	SlogP: 2.7121	Reactive groups: 0

Topological Properties
Globularity: 2.26733e-07	Sterimol/B1: 2.09929	Sterimol/B2: 2.10136	Sterimol/B3: 3.90646
Sterimol/B4: 4.65269	Sterimol/L: 18.1417

Surface and Volume Properties
Accessible surface: 534.261	Positive charged surface: 307.964	Negative charged surface: 215.226	Volume: 276.375
Hydrophobic surface: 419.899	Hydrophilic surface: 114.362

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.