MMsINC Database Search


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MMsINC code: MMs02820175

Type: Neutral
Formula: C₁₈H₁₄N₄

SMILES:

n1ccccc1\N=C\c1ccc(cc1)\C=N\c1ncccc1

InChI:

InChI=1/C18H14N4/c1-3-11-19-17(5-1)21-13-15-7-9-16(10-8-15)14-22-18-6-2-4-12-20-18/h1-14H/b21-13+,22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6418 kcal/mol

Physical Properties
Molecular Weight: 286.338 g/mol	logS: -3.3406	SlogP: 3.9778	Reactive groups: 0

Topological Properties
Globularity: 2.24886e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10627	Sterimol/B3: 2.44032
Sterimol/B4: 5.9574	Sterimol/L: 20.3215

Surface and Volume Properties
Accessible surface: 573.367	Positive charged surface: 368.476	Negative charged surface: 204.89	Volume: 291.5
Hydrophobic surface: 500.481	Hydrophilic surface: 72.886

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.