MMsINC Database Search


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MMsINC code: MMs02207411

Type: Neutral
Formula: C₉H₁₀N₄O₃

SMILES:

OC(=O)c1ccc(NC(=O)NC(N)=N)cc1

InChI:

InChI=1/C9H10N4O3/c10-8(11)13-9(16)12-6-3-1-5(2-4-6)7(14)15/h1-4H,(H,14,15)(H5,10,11,12,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.49327 kcal/mol

Physical Properties
Molecular Weight: 222.204 g/mol	logS: -1.93287	SlogP: 0.39977	Reactive groups: 0

Topological Properties
Globularity: 0.0138585	Sterimol/B1: 2.12497	Sterimol/B2: 2.85039	Sterimol/B3: 2.89912
Sterimol/B4: 4.90209	Sterimol/L: 14.4573

Surface and Volume Properties
Accessible surface: 415.387	Positive charged surface: 256.958	Negative charged surface: 158.429	Volume: 188.875
Hydrophobic surface: 136.477	Hydrophilic surface: 278.91

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 4	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.