MMsINC Database Search


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MMsINC code: MMs03403280

Type: Neutral
Formula: C₁₀H₁₁N₃O₃

SMILES:

Oc1cc(ccc1)/C(=N/NC(=O)C(=O)N)/C

InChI:

InChI=1/C10H11N3O3/c1-6(12-13-10(16)9(11)15)7-3-2-4-8(14)5-7/h2-5,14H,1H3,(H2,11,15)(H,13,16)/b12-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6955 kcal/mol

Physical Properties
Molecular Weight: 221.216 g/mol	logS: -1.99302	SlogP: -0.2823	Reactive groups: 0

Topological Properties
Globularity: 0.0515816	Sterimol/B1: 2.2417	Sterimol/B2: 2.67788	Sterimol/B3: 3.23516
Sterimol/B4: 7.45777	Sterimol/L: 13.2513

Surface and Volume Properties
Accessible surface: 428.607	Positive charged surface: 253.487	Negative charged surface: 175.119	Volume: 199.375
Hydrophobic surface: 205.964	Hydrophilic surface: 222.643

Pharmacophoric Properties
Hydrogen bond donors: 3	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.