MMsINC Database Search


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MMsINC code: MMs01121148

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O(c1cc(ccc1)\C=N\NC(=O)c1cccnc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.303 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -4.06272	SlogP: 3.6378	Reactive groups: 0

Topological Properties
Globularity: 0.0360417	Sterimol/B1: 2.1529	Sterimol/B2: 2.94042	Sterimol/B3: 4.6654
Sterimol/B4: 7.14073	Sterimol/L: 19.3729

Surface and Volume Properties
Accessible surface: 596.557	Positive charged surface: 361.341	Negative charged surface: 235.216	Volume: 309.875
Hydrophobic surface: 503.368	Hydrophilic surface: 93.189

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: no related molecules available.