MMsINC Database Search


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MMsINC code: MMs03256082

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1c(cccc1\C=N\Nc1nc2c(cc1)cccc2)C

InChI:

InChI=1/C16H14N4/c1-12-5-4-7-14(18-12)11-17-20-16-10-9-13-6-2-3-8-15(13)19-16/h2-11H,1H3,(H,19,20)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3713 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -3.11488	SlogP: 3.38422	Reactive groups: 0

Topological Properties
Globularity: 0.00282518	Sterimol/B1: 2.09829	Sterimol/B2: 2.30379	Sterimol/B3: 2.51205
Sterimol/B4: 7.54445	Sterimol/L: 15.8952

Surface and Volume Properties
Accessible surface: 532.298	Positive charged surface: 319.813	Negative charged surface: 207.29	Volume: 265.5
Hydrophobic surface: 446.514	Hydrophilic surface: 85.784

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.