MMsINC Database Search


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MMsINC code: MMs03106899

Type: Neutral
Formula: C₁₄H₁₂N₄

SMILES:

n1cnc(-n2ccnc2)cc1-c1ccccc1C

InChI:

InChI=1/C14H12N4/c1-11-4-2-3-5-12(11)13-8-14(17-9-16-13)18-7-6-15-10-18/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0409 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -3.79019	SlogP: 2.63772	Reactive groups: 0

Topological Properties
Globularity: 0.0523924	Sterimol/B1: 2.27743	Sterimol/B2: 2.82423	Sterimol/B3: 3.96946
Sterimol/B4: 6.47314	Sterimol/L: 14.5148

Surface and Volume Properties
Accessible surface: 458.88	Positive charged surface: 300.177	Negative charged surface: 154.802	Volume: 233.875
Hydrophobic surface: 365.043	Hydrophilic surface: 93.837

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.