MMsINC Database Search


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MMsINC code: MMs02370869

Type: Neutral
Formula: C₁₂H₁₀N₄O

SMILES:

O(C)c1ccccc1-c1nc(C#N)c(nc1)N

InChI:

InChI=1/C12H10N4O/c1-17-11-5-3-2-4-8(11)10-7-15-12(14)9(6-13)16-10/h2-5,7H,1H3,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.679 kcal/mol

Physical Properties
Molecular Weight: 226.239 g/mol	logS: -1.85015	SlogP: 1.60608	Reactive groups: 0

Topological Properties
Globularity: 0.00686607	Sterimol/B1: 2.37226	Sterimol/B2: 2.37812	Sterimol/B3: 2.39891
Sterimol/B4: 7.32036	Sterimol/L: 12.8174

Surface and Volume Properties
Accessible surface: 436.324	Positive charged surface: 288.489	Negative charged surface: 141.865	Volume: 213.875
Hydrophobic surface: 257.702	Hydrophilic surface: 178.622

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.