MMsINC Database Search


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MMsINC code: MMs00122202

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

OC=1c2c(N(CC=C)C(=O)C=1C(=O)Nc1ccc(N)cc1)cccc2

InChI:

InChI=1/C19H17N3O3/c1-2-11-22-15-6-4-3-5-14(15)17(23)16(19(22)25)18(24)21-13-9-7-12(20)8-10-13/h2-10,23H,1,11,20H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2438 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.00641	SlogP: 2.7092	Reactive groups: 0

Topological Properties
Globularity: 0.0194289	Sterimol/B1: 2.097	Sterimol/B2: 2.39276	Sterimol/B3: 3.52962
Sterimol/B4: 9.35677	Sterimol/L: 16.8352

Surface and Volume Properties
Accessible surface: 574.864	Positive charged surface: 340.631	Negative charged surface: 234.233	Volume: 313.125
Hydrophobic surface: 370.402	Hydrophilic surface: 204.462

Pharmacophoric Properties
Hydrogen bond donors: 3	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.