MMsINC Database Search


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MMsINC code: MMs03305097

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1c2c(cccc2)c(N\N=C\c2cccnc2)cc1C

InChI:

InChI=1/C16H14N4/c1-12-9-16(14-6-2-3-7-15(14)19-12)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)=82.156 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -2.6507	SlogP: 3.38422	Reactive groups: 0

Topological Properties
Globularity: 0.0031361	Sterimol/B1: 1.969	Sterimol/B2: 2.09782	Sterimol/B3: 2.51189
Sterimol/B4: 8.64659	Sterimol/L: 16.0789

Surface and Volume Properties
Accessible surface: 516.986	Positive charged surface: 331.662	Negative charged surface: 179.731	Volume: 263.25
Hydrophobic surface: 449.026	Hydrophilic surface: 67.96

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.