MMsINC Database Search


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MMsINC code: MMs00078203

Type: Neutral
Formula: C₁₄H₁₂N₄

SMILES:

n1cnc2c(cccc2)c1NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9542 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -2.7519	SlogP: 2.9033	Reactive groups: 0

Topological Properties
Globularity: 0.0590239	Sterimol/B1: 2.55833	Sterimol/B2: 3.54071	Sterimol/B3: 3.69432
Sterimol/B4: 7.4023	Sterimol/L: 14.4285

Surface and Volume Properties
Accessible surface: 464.774	Positive charged surface: 313.166	Negative charged surface: 146.072	Volume: 232.375
Hydrophobic surface: 367.067	Hydrophilic surface: 97.707

Pharmacophoric Properties
Hydrogen bond donors: 1	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.