MMsINC Database Search


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MMsINC code: MMs01819732

Type: Neutral
Formula: C₂₀H₁₆N₆O

SMILES:

O=C(N\N=C\c1cccnc1)Cn1c2c(nc1-c1ncccc1)cccc2

InChI:

InChI=1/C20H16N6O/c27-19(25-23-13-15-6-5-10-21-12-15)14-26-18-9-2-1-7-16(18)24-20(26)17-8-3-4-11-22-17/h1-13H,14H2,(H,25,27)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7415 kcal/mol

Physical Properties
Molecular Weight: 356.389 g/mol	logS: -4.01648	SlogP: 2.91	Reactive groups: 0

Topological Properties
Globularity: 0.079531	Sterimol/B1: 2.82904	Sterimol/B2: 3.36351	Sterimol/B3: 4.2718
Sterimol/B4: 10.7625	Sterimol/L: 16.9351

Surface and Volume Properties
Accessible surface: 632.793	Positive charged surface: 409.292	Negative charged surface: 223.501	Volume: 342.5
Hydrophobic surface: 523.518	Hydrophilic surface: 109.275

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.