MMsINC Database Search


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MMsINC code: MMs03084659

Type: Neutral
Formula: C₁₆H₁₆N₄O₄

SMILES:

O1C(CN(c2cc3OCc4n(-c3cc2)cnc4)C1=O)CNC(=O)C

InChI:

InChI=1/C16H16N4O4/c1-10(21)18-6-13-7-19(16(22)24-13)11-2-3-14-15(4-11)23-8-12-5-17-9-20(12)14/h2-5,9,13H,6-8H2,1H3,(H,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1542 kcal/mol

Physical Properties
Molecular Weight: 328.328 g/mol	logS: -2.53436	SlogP: 1.4924	Reactive groups: 0

Topological Properties
Globularity: 0.0284206	Sterimol/B1: 2.71868	Sterimol/B2: 4.18289	Sterimol/B3: 4.33753
Sterimol/B4: 4.38346	Sterimol/L: 18.6296

Surface and Volume Properties
Accessible surface: 559.612	Positive charged surface: 380.478	Negative charged surface: 179.134	Volume: 292.75
Hydrophobic surface: 395.127	Hydrophilic surface: 164.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.