MMsINC Database Search


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MMsINC code: MMs03453331

Type: Neutral
Formula: C₁₉H₁₅N₃

SMILES:

n1ccc2c(cccc2)c1C(n1ccnc1)c1ccccc1

InChI:

InChI=1/C19H15N3/c1-2-7-16(8-3-1)19(22-13-12-20-14-22)18-17-9-5-4-6-15(17)10-11-21-18/h1-14,19H/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.141 kcal/mol

Physical Properties
Molecular Weight: 285.35 g/mol	logS: -4.19157	SlogP: 4.1645	Reactive groups: 0

Topological Properties
Globularity: 0.357178	Sterimol/B1: 2.22041	Sterimol/B2: 4.20636	Sterimol/B3: 5.34614
Sterimol/B4: 8.83169	Sterimol/L: 12.8379

Surface and Volume Properties
Accessible surface: 513.803	Positive charged surface: 308.045	Negative charged surface: 196.329	Volume: 286.125
Hydrophobic surface: 476.745	Hydrophilic surface: 37.058

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.