MMsINC Database Search


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MMsINC code: MMs02612726

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O(C)c1ccc(cc1)-c1n[nH]cc1-c1nc2c(cc1)cccc2

InChI:

InChI=1/C19H15N3O/c1-23-15-9-6-14(7-10-15)19-16(12-20-22-19)18-11-8-13-4-2-3-5-17(13)21-18/h2-12H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0996 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -5.2502	SlogP: 4.3005	Reactive groups: 0

Topological Properties
Globularity: 0.039454	Sterimol/B1: 2.53992	Sterimol/B2: 3.577	Sterimol/B3: 4.22205
Sterimol/B4: 8.55508	Sterimol/L: 13.7924

Surface and Volume Properties
Accessible surface: 517.985	Positive charged surface: 311.229	Negative charged surface: 202.116	Volume: 294.375
Hydrophobic surface: 407.679	Hydrophilic surface: 110.306

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.