MMsINC Database Search


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MMsINC code: MMs00495602

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O=C1N(C(Nc2c1cccc2)c1ccccc1)c1ncccc1

InChI:

InChI=1/C19H15N3O/c23-19-15-10-4-5-11-16(15)21-18(14-8-2-1-3-9-14)22(19)17-12-6-7-13-20-17/h1-13,18,21H/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9678 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -3.89593	SlogP: 3.9482	Reactive groups: 0

Topological Properties
Globularity: 0.175756	Sterimol/B1: 2.37345	Sterimol/B2: 2.62457	Sterimol/B3: 5.13367
Sterimol/B4: 8.197	Sterimol/L: 14.1645

Surface and Volume Properties
Accessible surface: 521.685	Positive charged surface: 306.217	Negative charged surface: 215.467	Volume: 289.875
Hydrophobic surface: 465.012	Hydrophilic surface: 56.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.