MMsINC Database Search


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MMsINC code: MMs02195997

Type: Neutral
Formula: C₂₀H₁₆N₄O₂

SMILES:

O(C)c1cc(O)c(cc1)-c1ncncc1-c1cn(nc1)-c1ccccc1

InChI:

InChI=1/C20H16N4O2/c1-26-16-7-8-17(19(25)9-16)20-18(11-21-13-22-20)14-10-23-24(12-14)15-5-3-2-4-6-15/h2-13,25H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.767 kcal/mol

Physical Properties
Molecular Weight: 344.374 g/mol	logS: -4.95164	SlogP: 3.7105	Reactive groups: 0

Topological Properties
Globularity: 0.0813234	Sterimol/B1: 2.527	Sterimol/B2: 2.57982	Sterimol/B3: 4.39852
Sterimol/B4: 10.8998	Sterimol/L: 15.0087

Surface and Volume Properties
Accessible surface: 581.93	Positive charged surface: 381.122	Negative charged surface: 198.536	Volume: 326.5
Hydrophobic surface: 454.35	Hydrophilic surface: 127.58

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.