MMsINC Database Search


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MMsINC code: MMs02609824

Type: Neutral
Formula: C₁₇H₁₂N₆

SMILES:

n1c(c(cnc1N)-c1nc2c(nc1)cccc2)-c1ccncc1

InChI:

InChI=1/C17H12N6/c18-17-21-9-12(16(23-17)11-5-7-19-8-6-11)15-10-20-13-3-1-2-4-14(13)22-15/h1-10H,(H2,18,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.035 kcal/mol

Physical Properties
Molecular Weight: 300.325 g/mol	logS: -3.44178	SlogP: 2.731	Reactive groups: 0

Topological Properties
Globularity: 0.0871179	Sterimol/B1: 3.02705	Sterimol/B2: 4.02663	Sterimol/B3: 4.15401
Sterimol/B4: 6.65233	Sterimol/L: 14.8766

Surface and Volume Properties
Accessible surface: 507.208	Positive charged surface: 348.42	Negative charged surface: 154.016	Volume: 279.375
Hydrophobic surface: 349.017	Hydrophilic surface: 158.191

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.