MMsINC Database Search


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MMsINC code: MMs03701770

Type: Neutral
Formula: C₁₈H₁₄N₄O

SMILES:

O(C)c1cc(ccc1)-c1cc(nc(N)c1C#N)-c1ncccc1

InChI:

InChI=1/C18H14N4O/c1-23-13-6-4-5-12(9-13)14-10-17(16-7-2-3-8-21-16)22-18(20)15(14)11-19/h2-10H,1H3,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6783 kcal/mol

Physical Properties
Molecular Weight: 302.337 g/mol	logS: -4.09241	SlogP: 3.27308	Reactive groups: 0

Topological Properties
Globularity: 0.0385546	Sterimol/B1: 2.09988	Sterimol/B2: 3.07166	Sterimol/B3: 4.22671
Sterimol/B4: 8.28778	Sterimol/L: 15.5341

Surface and Volume Properties
Accessible surface: 551.185	Positive charged surface: 356.291	Negative charged surface: 190.886	Volume: 292
Hydrophobic surface: 391.55	Hydrophilic surface: 159.635

Pharmacophoric Properties
Hydrogen bond donors: 1	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.