MMsINC Database Search


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MMsINC code: MMs01655450

Type: Neutral
Formula: C₁₆H₂₀N₄O₄

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NC(=O)NCCCOCC

InChI:

InChI=1/C16H20N4O4/c1-2-24-9-5-8-17-16(23)19-14(21)10-20-11-18-13-7-4-3-6-12(13)15(20)22/h3-4,6-7,11H,2,5,8-10H2,1H3,(H2,17,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6921 kcal/mol

Physical Properties
Molecular Weight: 332.36 g/mol	logS: -3.05446	SlogP: 1.0546	Reactive groups: 0

Topological Properties
Globularity: 0.028313	Sterimol/B1: 3.52781	Sterimol/B2: 3.85894	Sterimol/B3: 3.89603
Sterimol/B4: 4.25294	Sterimol/L: 22.32

Surface and Volume Properties
Accessible surface: 619.731	Positive charged surface: 439.634	Negative charged surface: 180.097	Volume: 311.875
Hydrophobic surface: 422.458	Hydrophilic surface: 197.273

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.