MMsINC Database Search


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MMsINC code: MMs00500931

Type: Neutral
Formula: C₁₂H₁₁N₃O₂

SMILES:

O=C(NCC(=O)N)c1nc2c(cc1)cccc2

InChI:

InChI=1/C12H11N3O2/c13-11(16)7-14-12(17)10-6-5-8-3-1-2-4-9(8)15-10/h1-6H,7H2,(H2,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5224 kcal/mol

Physical Properties
Molecular Weight: 229.239 g/mol	logS: -2.55103	SlogP: 0.4499	Reactive groups: 0

Topological Properties
Globularity: 0.00439182	Sterimol/B1: 2.37349	Sterimol/B2: 2.37661	Sterimol/B3: 3.55958
Sterimol/B4: 5.55894	Sterimol/L: 14.8135

Surface and Volume Properties
Accessible surface: 446.535	Positive charged surface: 258.997	Negative charged surface: 182.002	Volume: 212
Hydrophobic surface: 263.55	Hydrophilic surface: 182.985

Pharmacophoric Properties
Hydrogen bond donors: 2	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.