MMsINC Database Search


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MMsINC code: MMs03217949

Type: Neutral
Formula: C₁₉H₁₅N₃

SMILES:

n1c2c(ccc(N)c2)c(Nc2ccccc2)c2c1cccc2

InChI:

InChI=1/C19H15N3/c20-13-10-11-16-18(12-13)22-17-9-5-4-8-15(17)19(16)21-14-6-2-1-3-7-14/h1-12H,20H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.844 kcal/mol

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

Topological Properties
Globularity: 0.138568	Sterimol/B1: 2.72816	Sterimol/B2: 3.09586	Sterimol/B3: 4.77958
Sterimol/B4: 9.13736	Sterimol/L: 13.1123

Surface and Volume Properties
Accessible surface: 510.66	Positive charged surface: 302.15	Negative charged surface: 203.999	Volume: 284.125
Hydrophobic surface: 412.36	Hydrophilic surface: 98.3

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.