MMsINC Database Search


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MMsINC code: MMs03189031

Type: Neutral
Formula: C₁₉H₁₅N₃

SMILES:

n1c2c(cccc2)c(Nc2ccc(N)cc2)c2c1cccc2

InChI:

InChI=1/C19H15N3/c20-13-9-11-14(12-10-13)21-19-15-5-1-3-7-17(15)22-18-8-4-2-6-16(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)=103.292 kcal/mol

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

Topological Properties
Globularity: 0.153371	Sterimol/B1: 2.45136	Sterimol/B2: 3.55712	Sterimol/B3: 4.33133
Sterimol/B4: 9.6146	Sterimol/L: 13.1485

Surface and Volume Properties
Accessible surface: 518.834	Positive charged surface: 305.726	Negative charged surface: 207.383	Volume: 283.25
Hydrophobic surface: 416.367	Hydrophilic surface: 102.467

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.