MMsINC Database Search


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MMsINC code: MMs03325586

Type: Neutral
Formula: C₁₄H₁₂N₄O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)c1ccccc1N

InChI:

InChI=1/C14H12N4O/c15-10-6-2-1-5-9(10)13(19)18-14-16-11-7-3-4-8-12(11)17-14/h1-8H,15H2,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9516 kcal/mol

Physical Properties
Molecular Weight: 252.277 g/mol	logS: -4.09719	SlogP: 2.3974	Reactive groups: 0

Topological Properties
Globularity: 0.000435635	Sterimol/B1: 2.10588	Sterimol/B2: 2.25205	Sterimol/B3: 2.50177
Sterimol/B4: 5.96801	Sterimol/L: 15.9789

Surface and Volume Properties
Accessible surface: 467.822	Positive charged surface: 274.164	Negative charged surface: 193.657	Volume: 236.125
Hydrophobic surface: 331.552	Hydrophilic surface: 136.27

Pharmacophoric Properties
Hydrogen bond donors: 4	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.