MMsINC Database Search


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MMsINC code: MMs01277659

Type: Neutral
Formula: C₁₇H₁₄N₄O₃

SMILES:

O=C1NN=C(c2c1cccc2)C(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H14N4O3/c1-10(22)18-11-6-8-12(9-7-11)19-17(24)15-13-4-2-3-5-14(13)16(23)21-20-15/h2-9H,1H3,(H,18,22)(H,19,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.646 kcal/mol

Physical Properties
Molecular Weight: 322.324 g/mol	logS: -4.39733	SlogP: 1.7312	Reactive groups: 0

Topological Properties
Globularity: 0.0151628	Sterimol/B1: 2.79909	Sterimol/B2: 3.07896	Sterimol/B3: 4.06722
Sterimol/B4: 5.61488	Sterimol/L: 17.8125

Surface and Volume Properties
Accessible surface: 543.25	Positive charged surface: 316.099	Negative charged surface: 227.15	Volume: 289.625
Hydrophobic surface: 358.766	Hydrophilic surface: 184.484

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.