MMsINC Database Search


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MMsINC code: MMs02658449

Type: Neutral
Formula: C₂₀H₁₃N₃

SMILES:

[nH]1c2c(c3c1cccc3)ccnc2-c1cc2c(nccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7546 kcal/mol

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

Topological Properties
Globularity: 0.0219302	Sterimol/B1: 2.45108	Sterimol/B2: 3.38708	Sterimol/B3: 3.85786
Sterimol/B4: 6.48176	Sterimol/L: 16.5671

Surface and Volume Properties
Accessible surface: 530.385	Positive charged surface: 299.382	Negative charged surface: 209.928	Volume: 288.125
Hydrophobic surface: 487.069	Hydrophilic surface: 43.316

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.