MMsINC Database Search


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MMsINC code: MMs02818249

Type: Neutral
Formula: C₁₈H₁₄N₄

SMILES:

[nH]1c2c(nc1-c1ccc(\N=C\c3[nH]ccc3)cc1)cccc2

InChI:

InChI=1/C18H14N4/c1-2-6-17-16(5-1)21-18(22-17)13-7-9-14(10-8-13)20-12-15-4-3-11-19-15/h1-12,19H,(H,21,22)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0232 kcal/mol

Physical Properties
Molecular Weight: 286.338 g/mol	logS: -5.01112	SlogP: 4.3086	Reactive groups: 0

Topological Properties
Globularity: 0.00944959	Sterimol/B1: 2.61527	Sterimol/B2: 2.81649	Sterimol/B3: 3.17782
Sterimol/B4: 4.83568	Sterimol/L: 19.2859

Surface and Volume Properties
Accessible surface: 559.183	Positive charged surface: 309.769	Negative charged surface: 249.415	Volume: 282.375
Hydrophobic surface: 447.064	Hydrophilic surface: 112.119

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.