MMsINC Database Search


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MMsINC code: MMs00107641

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

o1c2c(nc1/C(=C\Nc1ccc(cc1)C(=O)N(C)C)/C=O)cccc2

InChI:

InChI=1/C19H17N3O3/c1-22(2)19(24)13-7-9-15(10-8-13)20-11-14(12-23)18-21-16-5-3-4-6-17(16)25-18/h3-12,20H,1-2H3/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.103 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -3.76592	SlogP: 3.1815	Reactive groups: 1

Topological Properties
Globularity: 0.0137883	Sterimol/B1: 2.7196	Sterimol/B2: 3.29787	Sterimol/B3: 4.46995
Sterimol/B4: 6.87835	Sterimol/L: 18.107

Surface and Volume Properties
Accessible surface: 591.035	Positive charged surface: 378.564	Negative charged surface: 212.471	Volume: 317.375
Hydrophobic surface: 462.494	Hydrophilic surface: 128.541

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

MMs00107642
ASINEX-ZINC00282358