MMsINC Database Search


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MMsINC code: MMs01088825

Type: Neutral
Formula: C₁₅H₁₉N₅O₂

SMILES:

O(CC)c1cc2nc(nc(c2cc1)C)N\C(=N\C(=O)CC)\N

InChI:

InChI=1/C15H19N5O2/c1-4-13(21)19-14(16)20-15-17-9(3)11-7-6-10(22-5-2)8-12(11)18-15/h6-8H,4-5H2,1-3H3,(H3,16,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3836 kcal/mol

Physical Properties
Molecular Weight: 301.35 g/mol	logS: -4.26765	SlogP: 2.00012	Reactive groups: 0

Topological Properties
Globularity: 0.016932	Sterimol/B1: 2.35906	Sterimol/B2: 2.47691	Sterimol/B3: 2.57835
Sterimol/B4: 10.2595	Sterimol/L: 14.311

Surface and Volume Properties
Accessible surface: 567.438	Positive charged surface: 399.986	Negative charged surface: 161.494	Volume: 287
Hydrophobic surface: 361.543	Hydrophilic surface: 205.895

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.