MMsINC Database Search


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MMsINC code: MMs03701849

Type: Neutral
Formula: C₁₈H₁₄N₄O

SMILES:

O(C)c1ccccc1-c1cc(nc(N)c1C#N)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9403 kcal/mol

Physical Properties
Molecular Weight: 302.337 g/mol	logS: -4.12361	SlogP: 3.27308	Reactive groups: 0

Topological Properties
Globularity: 0.124059	Sterimol/B1: 2.18106	Sterimol/B2: 4.67429	Sterimol/B3: 5.39522
Sterimol/B4: 6.01803	Sterimol/L: 14.5154

Surface and Volume Properties
Accessible surface: 539.343	Positive charged surface: 353.395	Negative charged surface: 179.172	Volume: 293.625
Hydrophobic surface: 389.214	Hydrophilic surface: 150.129

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.