MMsINC Database Search


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MMsINC code: MMs01272148

Type: Neutral
Formula: C₁₄H₁₂N₄

SMILES:

[nH]1nc(nc1-c1ccncc1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8937 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -3.04565	SlogP: 2.45747	Reactive groups: 0

Topological Properties
Globularity: 0.0904713	Sterimol/B1: 2.21266	Sterimol/B2: 3.38059	Sterimol/B3: 5.02352
Sterimol/B4: 5.17717	Sterimol/L: 13.9747

Surface and Volume Properties
Accessible surface: 471.651	Positive charged surface: 309.972	Negative charged surface: 161.679	Volume: 232.875
Hydrophobic surface: 398.48	Hydrophilic surface: 73.171

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.