MMsINC Database Search


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MMsINC code: MMs00840460

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

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

InChI:

InChI=1/C17H15N3O2/c1-2-11-7-9-12(10-8-11)18-17(22)15-13-5-3-4-6-14(13)16(21)20-19-15/h3-10H,2H2,1H3,(H,18,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.081 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -5.17702	SlogP: 2.33517	Reactive groups: 0

Topological Properties
Globularity: 0.021729	Sterimol/B1: 2.41134	Sterimol/B2: 3.77926	Sterimol/B3: 3.87523
Sterimol/B4: 5.89415	Sterimol/L: 16.6684

Surface and Volume Properties
Accessible surface: 533.781	Positive charged surface: 311.186	Negative charged surface: 222.594	Volume: 277.75
Hydrophobic surface: 374.934	Hydrophilic surface: 158.847

Pharmacophoric Properties
Hydrogen bond donors: 2	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.