MMsINC Database Search


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MMsINC code: MMs03264694

Type: Neutral
Formula: C₁₉H₁₅N₃

SMILES:

n1c2c(cccc2)c(Nc2cc(N)ccc2)c2c1cccc2

InChI:

InChI=1/C19H15N3/c20-13-6-5-7-14(12-13)21-19-15-8-1-3-10-17(15)22-18-11-4-2-9-16(18)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)=103.183 kcal/mol

Physical Properties
Molecular Weight: 285.35 g/mol	logS: -5.1613	SlogP: 4.7138	Reactive groups: 0

Topological Properties
Globularity: 0.129318	Sterimol/B1: 2.51218	Sterimol/B2: 3.07165	Sterimol/B3: 4.84987
Sterimol/B4: 9.64293	Sterimol/L: 13.444

Surface and Volume Properties
Accessible surface: 515.646	Positive charged surface: 304.281	Negative charged surface: 206.102	Volume: 282.5
Hydrophobic surface: 413.897	Hydrophilic surface: 101.749

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.