MMsINC Database Search


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MMsINC code: MMs02244443

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

O=C1NC(=O)CCC1NC(=O)c1ccccc1

InChI:

InChI=1/C12H12N2O3/c15-10-7-6-9(12(17)14-10)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2536 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -2.32342	SlogP: 0.2216	Reactive groups: 0

Topological Properties
Globularity: 0.0652576	Sterimol/B1: 2.97755	Sterimol/B2: 3.33932	Sterimol/B3: 3.35271
Sterimol/B4: 4.0859	Sterimol/L: 14.5476

Surface and Volume Properties
Accessible surface: 433.737	Positive charged surface: 242.83	Negative charged surface: 190.907	Volume: 211.125
Hydrophobic surface: 286.925	Hydrophilic surface: 146.812

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.