MMsINC Database Search


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MMsINC code: MMs03419442

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

Oc1n(c2c(cccc2)c1N=NC(=O)CNC(=O)c1ccccc1)CCC

InChI:

InChI=1/C20H20N4O3/c1-2-12-24-16-11-7-6-10-15(16)18(20(24)27)23-22-17(25)13-21-19(26)14-8-4-3-5-9-14/h3-11,27H,2,12-13H2,1H3,(H,21,26)/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1193 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -4.4438	SlogP: 4.0636	Reactive groups: 0

Topological Properties
Globularity: 0.00977021	Sterimol/B1: 2.26422	Sterimol/B2: 2.45088	Sterimol/B3: 3.24156
Sterimol/B4: 9.43947	Sterimol/L: 19.9939

Surface and Volume Properties
Accessible surface: 657.926	Positive charged surface: 384.172	Negative charged surface: 268.565	Volume: 347.375
Hydrophobic surface: 509.585	Hydrophilic surface: 148.341

Pharmacophoric Properties
Hydrogen bond donors: 2	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.