MMsINC Database Search


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MMsINC code: MMs01331916

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

Oc1ccc(cc1)C(=O)N\N=C(/c1ccccc1)\c1ccncc1

InChI:

InChI=1/C19H15N3O2/c23-17-8-6-16(7-9-17)19(24)22-21-18(14-4-2-1-3-5-14)15-10-12-20-13-11-15/h1-13,23H,(H,22,24)/b21-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.797 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -3.98476	SlogP: 2.9696	Reactive groups: 0

Topological Properties
Globularity: 0.0250615	Sterimol/B1: 2.8364	Sterimol/B2: 3.15905	Sterimol/B3: 3.42126
Sterimol/B4: 7.38012	Sterimol/L: 16.9256

Surface and Volume Properties
Accessible surface: 565.505	Positive charged surface: 331.665	Negative charged surface: 233.84	Volume: 305.5
Hydrophobic surface: 443.767	Hydrophilic surface: 121.738

Pharmacophoric Properties
Hydrogen bond donors: 2	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.