MMsINC Database Search


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MMsINC code: MMs03257346

Type: Neutral
Formula: C₁₄H₁₂N₄

SMILES:

n1cc(ccc1)\C=C\Cn1nnc2c1cccc2

InChI:

InChI=1/C14H12N4/c1-2-8-14-13(7-1)16-17-18(14)10-4-6-12-5-3-9-15-11-12/h1-9,11H,10H2/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1801 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -2.06625	SlogP: 2.8061	Reactive groups: 0

Topological Properties
Globularity: 0.0717861	Sterimol/B1: 2.80745	Sterimol/B2: 3.34054	Sterimol/B3: 3.72637
Sterimol/B4: 5.11163	Sterimol/L: 15.0618

Surface and Volume Properties
Accessible surface: 469.9	Positive charged surface: 268.569	Negative charged surface: 201.331	Volume: 234.625
Hydrophobic surface: 374.93	Hydrophilic surface: 94.97

Pharmacophoric Properties
Hydrogen bond donors: 0	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.