MMsINC Database Search


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MMsINC code: MMs02612428

Type: Neutral
Formula: C₁₄H₁₂N₄

SMILES:

n1ccccc1Cn1ncc(c1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4156 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -1.54585	SlogP: 2.6548	Reactive groups: 0

Topological Properties
Globularity: 0.0851735	Sterimol/B1: 3.14918	Sterimol/B2: 3.18764	Sterimol/B3: 4.1435
Sterimol/B4: 4.38603	Sterimol/L: 14.9615

Surface and Volume Properties
Accessible surface: 475.729	Positive charged surface: 331.065	Negative charged surface: 144.664	Volume: 233.875
Hydrophobic surface: 414.699	Hydrophilic surface: 61.03

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.