MMsINC Database Search


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MMsINC code: MMs01292796

Type: Neutral
Formula: C₁₆H₁₂N₄O

SMILES:

o1c2c(ncnc2NCc2cccnc2)c2c1cccc2

InChI:

InChI=1/C16H12N4O/c1-2-6-13-12(5-1)14-15(21-13)16(20-10-19-14)18-9-11-4-3-7-17-8-11/h1-8,10H,9H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0118 kcal/mol

Physical Properties
Molecular Weight: 276.299 g/mol	logS: -4.16603	SlogP: 3.6495	Reactive groups: 0

Topological Properties
Globularity: 0.0397365	Sterimol/B1: 3.46418	Sterimol/B2: 3.77111	Sterimol/B3: 3.81913
Sterimol/B4: 6.52129	Sterimol/L: 16.2062

Surface and Volume Properties
Accessible surface: 515.561	Positive charged surface: 350.617	Negative charged surface: 159.1	Volume: 258.875
Hydrophobic surface: 399.79	Hydrophilic surface: 115.771

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.