MMsINC Database Search


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MMsINC code: MMs02289529

Type: Neutral
Formula: C₁₂H₁₃N₃O₃

SMILES:

O(C)c1ccc(cc1)CC=1C(=O)NC(=O)NC=1N

InChI:

InChI=1/C12H13N3O3/c1-18-8-4-2-7(3-5-8)6-9-10(13)14-12(17)15-11(9)16/h2-5H,6H2,1H3,(H4,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.60421 kcal/mol

Physical Properties
Molecular Weight: 247.254 g/mol	logS: -2.34851	SlogP: 0.24737	Reactive groups: 0

Topological Properties
Globularity: 0.136703	Sterimol/B1: 3.07348	Sterimol/B2: 3.80304	Sterimol/B3: 4.70211
Sterimol/B4: 4.74299	Sterimol/L: 13.7701

Surface and Volume Properties
Accessible surface: 440.392	Positive charged surface: 295.863	Negative charged surface: 144.528	Volume: 222.5
Hydrophobic surface: 239.146	Hydrophilic surface: 201.246

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.