MMsINC Database Search


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MMsINC code: MMs02613763

Type: Neutral
Formula: C₁₄H₁₂N₄

SMILES:

n1cnccc1-c1cn(nc1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7104 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -2.78087	SlogP: 2.6548	Reactive groups: 0

Topological Properties
Globularity: 0.0840773	Sterimol/B1: 2.45053	Sterimol/B2: 3.76642	Sterimol/B3: 4.09293
Sterimol/B4: 5.20763	Sterimol/L: 14.6086

Surface and Volume Properties
Accessible surface: 470.235	Positive charged surface: 312.916	Negative charged surface: 157.319	Volume: 235.25
Hydrophobic surface: 371.393	Hydrophilic surface: 98.842

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.