MMsINC Database Search


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MMsINC code: MMs01383135

Type: Neutral
Formula: C₁₆H₁₅N₅O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)c1nc2n(n1)C(=CC=N2)C)CC

InChI:

InChI=1/C16H15N5O3/c1-3-24-15(23)11-6-4-5-7-12(11)18-14(22)13-19-16-17-9-8-10(2)21(16)20-13/h4-9H,3H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.142 kcal/mol

Physical Properties
Molecular Weight: 325.328 g/mol	logS: -3.87429	SlogP: 2.2838	Reactive groups: 0

Topological Properties
Globularity: 0.0270784	Sterimol/B1: 2.57293	Sterimol/B2: 3.0031	Sterimol/B3: 3.59222
Sterimol/B4: 9.31998	Sterimol/L: 16.416

Surface and Volume Properties
Accessible surface: 586.106	Positive charged surface: 370.516	Negative charged surface: 215.59	Volume: 293.625
Hydrophobic surface: 399.29	Hydrophilic surface: 186.816

Pharmacophoric Properties
Hydrogen bond donors: 1	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.