MMsINC Database Search


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MMsINC code: MMs01751315

Type: Neutral
Formula: C₁₅H₁₆N₄O₄

SMILES:

O(CC)c1cc(ccc1O)-c1[nH]c2c(n1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C15H16N4O4/c1-4-23-10-7-8(5-6-9(10)20)12-16-11-13(17-12)18(2)15(22)19(3)14(11)21/h5-7,20H,4H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9196 kcal/mol

Physical Properties
Molecular Weight: 316.317 g/mol	logS: -3.49562	SlogP: 1.8228	Reactive groups: 0

Topological Properties
Globularity: 0.0114892	Sterimol/B1: 2.37899	Sterimol/B2: 2.46067	Sterimol/B3: 2.52795
Sterimol/B4: 8.06617	Sterimol/L: 15.544

Surface and Volume Properties
Accessible surface: 558.441	Positive charged surface: 403.65	Negative charged surface: 154.791	Volume: 282.875
Hydrophobic surface: 366.317	Hydrophilic surface: 192.124

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.