MMsINC Database Search


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MMsINC code: MMs01745684

Type: Neutral
Formula: C₁₅H₁₆N₄O₃

SMILES:

O(CC)c1ccccc1-c1[nH]c2c(n1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C15H16N4O3/c1-4-22-10-8-6-5-7-9(10)12-16-11-13(17-12)18(2)15(21)19(3)14(11)20/h5-8H,4H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9108 kcal/mol

Physical Properties
Molecular Weight: 300.318 g/mol	logS: -3.85757	SlogP: 2.1172	Reactive groups: 0

Topological Properties
Globularity: 0.0138296	Sterimol/B1: 2.21909	Sterimol/B2: 2.37891	Sterimol/B3: 2.51512
Sterimol/B4: 8.88286	Sterimol/L: 14.5861

Surface and Volume Properties
Accessible surface: 518.987	Positive charged surface: 370.577	Negative charged surface: 148.41	Volume: 277.625
Hydrophobic surface: 386.76	Hydrophilic surface: 132.227

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.