MMsINC Database Search


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MMsINC code: MMs01899812

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1c2c(cccc2)c(cc1N\N=C\c1cccnc1)C

InChI:

InChI=1/C16H14N4/c1-12-9-16(19-15-7-3-2-6-14(12)15)20-18-11-13-5-4-8-17-10-13/h2-11H,1H3,(H,19,20)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1309 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -3.12249	SlogP: 3.38422	Reactive groups: 0

Topological Properties
Globularity: 0.00275849	Sterimol/B1: 2.10501	Sterimol/B2: 2.41517	Sterimol/B3: 2.51178
Sterimol/B4: 7.62131	Sterimol/L: 15.9621

Surface and Volume Properties
Accessible surface: 515.342	Positive charged surface: 333.422	Negative charged surface: 176.61	Volume: 263.875
Hydrophobic surface: 429.773	Hydrophilic surface: 85.569

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.