MMsINC Database Search


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MMsINC code: MMs02610663

Type: Neutral
Formula: C₁₉H₁₄N₆

SMILES:

n1c(cc(nc1-c1ccncc1)Nc1ccncc1)-c1cccnc1

InChI:

InChI=1/C19H14N6/c1-2-15(13-22-7-1)17-12-18(23-16-5-10-21-11-6-16)25-19(24-17)14-3-8-20-9-4-14/h1-13H,(H,21,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3377 kcal/mol

Physical Properties
Molecular Weight: 326.363 g/mol	logS: -3.52574	SlogP: 3.7392	Reactive groups: 0

Topological Properties
Globularity: 0.0167992	Sterimol/B1: 2.68046	Sterimol/B2: 2.90236	Sterimol/B3: 4.89621
Sterimol/B4: 7.19307	Sterimol/L: 15.7902

Surface and Volume Properties
Accessible surface: 559.196	Positive charged surface: 390.236	Negative charged surface: 159.068	Volume: 311.125
Hydrophobic surface: 462.714	Hydrophilic surface: 96.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.