MMsINC Database Search


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MMsINC code: MMs03218477

Type: Neutral
Formula: C₂₀H₁₃N₃

SMILES:

[nH]1c2c(c3c1cccc3)ccnc2-c1ncc2c(c1)cccc2

InChI:

InChI=1/C20H13N3/c1-2-6-14-12-22-18(11-13(14)5-1)20-19-16(9-10-21-20)15-7-3-4-8-17(15)23-19/h1-12,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8334 kcal/mol

Physical Properties
Molecular Weight: 295.345 g/mol	logS: -5.24704	SlogP: 4.9313	Reactive groups: 0

Topological Properties
Globularity: 0.0099949	Sterimol/B1: 2.12397	Sterimol/B2: 3.24278	Sterimol/B3: 4.87979
Sterimol/B4: 5.51849	Sterimol/L: 16.6336

Surface and Volume Properties
Accessible surface: 531.665	Positive charged surface: 303.563	Negative charged surface: 205.928	Volume: 286.375
Hydrophobic surface: 498.316	Hydrophilic surface: 33.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.