MMsINC Database Search


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MMsINC code: MMs03224159

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(C)c1cc(\C=N\c2ccc(N=Nc3ccccc3)cc2)c(O)cc1

InChI:

InChI=1/C20H17N3O2/c1-25-19-11-12-20(24)15(13-19)14-21-16-7-9-18(10-8-16)23-22-17-5-3-2-4-6-17/h2-14,24H,1H3/b21-14+,23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8278 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.89085	SlogP: 5.5668	Reactive groups: 0

Topological Properties
Globularity: 0.0132949	Sterimol/B1: 2.1163	Sterimol/B2: 2.38939	Sterimol/B3: 3.62566
Sterimol/B4: 6.11604	Sterimol/L: 21.3353

Surface and Volume Properties
Accessible surface: 630.047	Positive charged surface: 391.857	Negative charged surface: 238.191	Volume: 324.125
Hydrophobic surface: 568.273	Hydrophilic surface: 61.774

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.