MMsINC Database Search


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MMsINC code: MMs00016129

Type: Neutral
Formula: C₁₉H₁₇N₃

SMILES:

Nc1ccc(cc1)C(c1ccc(N)cc1)=C1C=CC(=N)C=C1

InChI:

InChI=1/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8278 kcal/mol

Physical Properties
Molecular Weight: 287.366 g/mol	logS: -5.09914	SlogP: 3.61596	Reactive groups: 0

Topological Properties
Globularity: 0.127776	Sterimol/B1: 2.50626	Sterimol/B2: 4.31664	Sterimol/B3: 4.55719
Sterimol/B4: 8.18953	Sterimol/L: 13.5906

Surface and Volume Properties
Accessible surface: 539.365	Positive charged surface: 331.219	Negative charged surface: 204.415	Volume: 294.125
Hydrophobic surface: 351.085	Hydrophilic surface: 188.28

Pharmacophoric Properties
Hydrogen bond donors: 3	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.