MMsINC Database Search


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MMsINC code: MMs02801644

Type: Neutral
Formula: C₁₆H₁₆N₆O₃

SMILES:

O(C(=O)c1ncn2c1N=NC(C(=O)NCc1ccccc1)=C2N)CC

InChI:

InChI=1/C16H16N6O3/c1-2-25-16(24)12-14-21-20-11(13(17)22(14)9-19-12)15(23)18-8-10-6-4-3-5-7-10/h3-7,9H,2,8,17H2,1H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0683 kcal/mol

Physical Properties
Molecular Weight: 340.343 g/mol	logS: -3.59872	SlogP: 1.8247	Reactive groups: 0

Topological Properties
Globularity: 0.0293421	Sterimol/B1: 3.1554	Sterimol/B2: 3.665	Sterimol/B3: 3.67137
Sterimol/B4: 7.2795	Sterimol/L: 18.6236

Surface and Volume Properties
Accessible surface: 606.733	Positive charged surface: 382.464	Negative charged surface: 224.269	Volume: 307.125
Hydrophobic surface: 438.195	Hydrophilic surface: 168.538

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.