MMsINC Database Search


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MMsINC code: MMs02431026

Type: Neutral
Formula: C₂₂H₁₅N₃

SMILES:

[nH]1cc(c2c1cccc2)\C=N/N=C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C22H15N3/c1-3-10-19-17(8-1)18-9-2-4-11-20(18)22(19)25-24-14-15-13-23-21-12-6-5-7-16(15)21/h1-14,23H/b24-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.996 kcal/mol

Physical Properties
Molecular Weight: 321.383 g/mol	logS: -6.63038	SlogP: 5.0198	Reactive groups: 0

Topological Properties
Globularity: 0.00133853	Sterimol/B1: 2.10564	Sterimol/B2: 2.4726	Sterimol/B3: 4.80028
Sterimol/B4: 7.14831	Sterimol/L: 16.5172

Surface and Volume Properties
Accessible surface: 567.52	Positive charged surface: 301.562	Negative charged surface: 249.356	Volume: 320.375
Hydrophobic surface: 487.381	Hydrophilic surface: 80.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.