MMsINC Database Search


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MMsINC code: MMs00044399

Type: Neutral
Formula: C₁₇H₁₂N₄

SMILES:

[nH]1nc(c(c1)-c1c2c(ncc1)cccc2)-c1ncccc1

InChI:

InChI=1/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0776 kcal/mol

Physical Properties
Molecular Weight: 272.311 g/mol	logS: -3.94168	SlogP: 3.6869	Reactive groups: 0

Topological Properties
Globularity: 0.286329	Sterimol/B1: 2.39252	Sterimol/B2: 3.81052	Sterimol/B3: 6.38859
Sterimol/B4: 6.80438	Sterimol/L: 11.8394

Surface and Volume Properties
Accessible surface: 475.45	Positive charged surface: 296.861	Negative charged surface: 175.821	Volume: 262
Hydrophobic surface: 372.326	Hydrophilic surface: 103.124

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.