MMsINC Database Search


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MMsINC code: MMs00328632

Type: Neutral
Formula: C₁₂H₁₁N₃O₃

SMILES:

O=C1NC(=O)NC=C1NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C12H11N3O3/c1-7-3-2-4-8(5-7)10(16)14-9-6-13-12(18)15-11(9)17/h2-6H,1H3,(H,14,16)(H2,13,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9146 kcal/mol

Physical Properties
Molecular Weight: 245.238 g/mol	logS: -2.89299	SlogP: 0.40562	Reactive groups: 0

Topological Properties
Globularity: 0.0438638	Sterimol/B1: 2.48983	Sterimol/B2: 2.53477	Sterimol/B3: 3.81332
Sterimol/B4: 5.69133	Sterimol/L: 15.0401

Surface and Volume Properties
Accessible surface: 449.088	Positive charged surface: 247.153	Negative charged surface: 201.935	Volume: 217.25
Hydrophobic surface: 261.607	Hydrophilic surface: 187.481

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.