MMsINC Database Search


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MMsINC code: MMs03571838

Type: Neutral
Formula: C₁₄H₁₆N₄O₄

SMILES:

O(C)c1cc(NC(=O)C(NC(=O)c2[nH]cnc2)CO)ccc1

InChI:

InChI=1/C14H16N4O4/c1-22-10-4-2-3-9(5-10)17-14(21)12(7-19)18-13(20)11-6-15-8-16-11/h2-6,8,12,19H,7H2,1H3,(H,15,16)(H,17,21)(H,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3253 kcal/mol

Physical Properties
Molecular Weight: 304.306 g/mol	logS: -2.13242	SlogP: 0.1477	Reactive groups: 0

Topological Properties
Globularity: 0.0398054	Sterimol/B1: 3.0854	Sterimol/B2: 3.63539	Sterimol/B3: 4.44876
Sterimol/B4: 4.48737	Sterimol/L: 17.9238

Surface and Volume Properties
Accessible surface: 552.13	Positive charged surface: 400.806	Negative charged surface: 151.324	Volume: 274.625
Hydrophobic surface: 377.303	Hydrophilic surface: 174.827

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.