MMsINC Database Search


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MMsINC code: MMs01739081

Type: Neutral
Formula: C₁₅H₁₆N₄O₃

SMILES:

O(C)c1cc(ccc1O)\C=N\NC(=O)c1nc(cc(n1)C)C

InChI:

InChI=1/C15H16N4O3/c1-9-6-10(2)18-14(17-9)15(21)19-16-8-11-4-5-12(20)13(7-11)22-3/h4-8,20H,1-3H3,(H,19,21)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.47 kcal/mol

Physical Properties
Molecular Weight: 300.318 g/mol	logS: -2.58804	SlogP: 1.57154	Reactive groups: 0

Topological Properties
Globularity: 0.00604186	Sterimol/B1: 1.969	Sterimol/B2: 2.45968	Sterimol/B3: 2.50667
Sterimol/B4: 7.60605	Sterimol/L: 17.517

Surface and Volume Properties
Accessible surface: 581.946	Positive charged surface: 397.576	Negative charged surface: 184.37	Volume: 282.75
Hydrophobic surface: 418.204	Hydrophilic surface: 163.742

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01739082
IBS-ZINC00494052