MMsINC Database Search


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MMsINC code: MMs02788059

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O(c1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1ccc(N)cc1

InChI:

InChI=1/C19H15N3O/c20-14-7-11-16(12-8-14)23-15-9-5-13(6-10-15)19-21-17-3-1-2-4-18(17)22-19/h1-12H,20H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.655 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -5.99383	SlogP: 4.6044	Reactive groups: 0

Topological Properties
Globularity: 0.0423133	Sterimol/B1: 2.49047	Sterimol/B2: 3.58678	Sterimol/B3: 4.24634
Sterimol/B4: 4.73787	Sterimol/L: 18.317

Surface and Volume Properties
Accessible surface: 560.418	Positive charged surface: 327.964	Negative charged surface: 232.454	Volume: 293.5
Hydrophobic surface: 465.302	Hydrophilic surface: 95.116

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.