MMsINC Database Search


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MMsINC code: MMs00098223

Type: Neutral
Formula: C₁₈H₁₄N₄

SMILES:

n12nc(cc1N=C(C=C2N)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H14N4/c19-17-11-15(13-7-3-1-4-8-13)20-18-12-16(21-22(17)18)14-9-5-2-6-10-14/h1-12H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.556 kcal/mol

Physical Properties
Molecular Weight: 286.338 g/mol	logS: -5.11244	SlogP: 3.4416	Reactive groups: 0

Topological Properties
Globularity: 2.85879e-07	Sterimol/B1: 2.10048	Sterimol/B2: 2.10123	Sterimol/B3: 3.44342
Sterimol/B4: 6.56503	Sterimol/L: 17.7291

Surface and Volume Properties
Accessible surface: 536.154	Positive charged surface: 285.044	Negative charged surface: 251.11	Volume: 281.25
Hydrophobic surface: 446.706	Hydrophilic surface: 89.448

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.