MMsINC Database Search


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MMsINC code: MMs02828449

Type: Neutral
Formula: C₂₀H₁₅N₅O

SMILES:

O=C(Nc1cc2nc(c(nc2cc1)-c1ncccc1)-c1ncccc1)C

InChI:

InChI=1/C20H15N5O/c1-13(26)23-14-8-9-15-18(12-14)25-20(17-7-3-5-11-22-17)19(24-15)16-6-2-4-10-21-16/h2-12H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.242 kcal/mol

Physical Properties
Molecular Weight: 341.374 g/mol	logS: -3.10521	SlogP: 3.7122	Reactive groups: 0

Topological Properties
Globularity: 0.0328883	Sterimol/B1: 2.91374	Sterimol/B2: 3.85542	Sterimol/B3: 5.15098
Sterimol/B4: 6.12328	Sterimol/L: 16.8436

Surface and Volume Properties
Accessible surface: 584.716	Positive charged surface: 367.959	Negative charged surface: 216.757	Volume: 323.25
Hydrophobic surface: 476.585	Hydrophilic surface: 108.131

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.