MMsINC Database Search


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MMsINC code: MMs01898373

Type: Neutral
Formula: C₁₄H₁₂N₄

SMILES:

[nH]1cc(c2c1cccc2)\C=N\Nc1ncccc1

InChI:

InChI=1/C14H12N4/c1-2-6-13-12(5-1)11(9-16-13)10-17-18-14-7-3-4-8-15-14/h1-10,16H,(H,15,18)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4469 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -2.34993	SlogP: 3.0089	Reactive groups: 0

Topological Properties
Globularity: 1.15403e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0987	Sterimol/B3: 2.44712
Sterimol/B4: 7.13641	Sterimol/L: 14.7766

Surface and Volume Properties
Accessible surface: 471.617	Positive charged surface: 284.781	Negative charged surface: 180.992	Volume: 232.75
Hydrophobic surface: 362.803	Hydrophilic surface: 108.814

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.