MMsINC Database Search


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MMsINC code: MMs02679659

Type: Neutral
Formula: C₁₆H₁₆N₆O₂

SMILES:

O(C)c1ccc(cc1NC(=O)Cn1nc(nn1)-c1cccnc1)C

InChI:

InChI=1/C16H16N6O2/c1-11-5-6-14(24-2)13(8-11)18-15(23)10-22-20-16(19-21-22)12-4-3-7-17-9-12/h3-9H,10H2,1-2H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1315 kcal/mol

Physical Properties
Molecular Weight: 324.344 g/mol	logS: -3.17772	SlogP: 1.95722	Reactive groups: 0

Topological Properties
Globularity: 0.0661353	Sterimol/B1: 1.99095	Sterimol/B2: 3.95971	Sterimol/B3: 4.23197
Sterimol/B4: 8.57808	Sterimol/L: 17.2405

Surface and Volume Properties
Accessible surface: 590.354	Positive charged surface: 403.753	Negative charged surface: 186.601	Volume: 300.125
Hydrophobic surface: 470.173	Hydrophilic surface: 120.181

Pharmacophoric Properties
Hydrogen bond donors: 1	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.