MMsINC Database Search


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MMsINC code: MMs00812344

Type: Neutral
Formula: C₁₈H₁₆N₄

SMILES:

n1c(nc(N\N=C\c2ccccc2)cc1C)-c1ccccc1

InChI:

InChI=1/C18H16N4/c1-14-12-17(22-19-13-15-8-4-2-5-9-15)21-18(20-14)16-10-6-3-7-11-16/h2-13H,1H3,(H,20,21,22)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2165 kcal/mol

Physical Properties
Molecular Weight: 288.354 g/mol	logS: -5.22008	SlogP: 3.89802	Reactive groups: 0

Topological Properties
Globularity: 0.00282207	Sterimol/B1: 2.10396	Sterimol/B2: 2.39166	Sterimol/B3: 2.51208
Sterimol/B4: 9.86901	Sterimol/L: 15.5941

Surface and Volume Properties
Accessible surface: 570.209	Positive charged surface: 328.738	Negative charged surface: 235.879	Volume: 292.5
Hydrophobic surface: 495.095	Hydrophilic surface: 75.114

Pharmacophoric Properties
Hydrogen bond donors: 1	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.