MMsINC Database Search


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MMsINC code: MMs02271033

Type: Neutral
Formula: C₁₂H₁₁N₃O₃

SMILES:

O=C1N(Cc2ccccc2)C(=O)C2NC(=O)NC12

InChI:

InChI=1/C12H11N3O3/c16-10-8-9(14-12(18)13-8)11(17)15(10)6-7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H2,13,14,18)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8755 kcal/mol

Physical Properties
Molecular Weight: 245.238 g/mol	logS: -2.1238	SlogP: -0.1282	Reactive groups: 0

Topological Properties
Globularity: 0.170407	Sterimol/B1: 2.41992	Sterimol/B2: 3.83228	Sterimol/B3: 4.21445
Sterimol/B4: 5.1235	Sterimol/L: 12.8211

Surface and Volume Properties
Accessible surface: 432.39	Positive charged surface: 251.076	Negative charged surface: 181.314	Volume: 215
Hydrophobic surface: 231.568	Hydrophilic surface: 200.822

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.