MMsINC Database Search


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MMsINC code: MMs02463428

Type: Neutral
Formula: C₁₁H₁₂N₄O₃

SMILES:

O=C(N\N=C(/C(=N\O)/C(=O)C)\C)c1ccncc1

InChI:

InChI=1/C11H12N4O3/c1-7(10(15-18)8(2)16)13-14-11(17)9-3-5-12-6-4-9/h3-6,18H,1-2H3,(H,14,17)/b13-7+,15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.814 kcal/mol

Physical Properties
Molecular Weight: 248.242 g/mol	logS: -1.30355	SlogP: 0.6065	Reactive groups: 0

Topological Properties
Globularity: 0.00729766	Sterimol/B1: 2.06572	Sterimol/B2: 2.37382	Sterimol/B3: 2.51195
Sterimol/B4: 6.22696	Sterimol/L: 14.8802

Surface and Volume Properties
Accessible surface: 464.013	Positive charged surface: 304.357	Negative charged surface: 159.657	Volume: 226.875
Hydrophobic surface: 295.85	Hydrophilic surface: 168.163

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.