MMsINC Database Search


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MMsINC code: MMs00253557

Type: Neutral
Formula: C₁₆H₁₆N₆O₄

SMILES:

O(C)c1ccccc1NC(=O)C=1N=Nc2n(cnc2C(OCC)=O)C=1N

InChI:

InChI=1/C16H16N6O4/c1-3-26-16(24)12-14-21-20-11(13(17)22(14)8-18-12)15(23)19-9-6-4-5-7-10(9)25-2/h4-8H,3,17H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.821 kcal/mol

Physical Properties
Molecular Weight: 356.342 g/mol	logS: -3.70506	SlogP: 1.8892	Reactive groups: 0

Topological Properties
Globularity: 0.010244	Sterimol/B1: 2.57878	Sterimol/B2: 2.99039	Sterimol/B3: 4.62699
Sterimol/B4: 6.23734	Sterimol/L: 19.7417

Surface and Volume Properties
Accessible surface: 609.924	Positive charged surface: 410.776	Negative charged surface: 199.148	Volume: 314.375
Hydrophobic surface: 448.587	Hydrophilic surface: 161.337

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: no related molecules available.