MMsINC Database Search


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MMsINC code: MMs01049799

Type: Neutral
Formula: C₁₃H₁₅N₃O₃

SMILES:

O(C)c1ccccc1C1N=C(NC(=O)C1)NC(=O)C

InChI:

InChI=1/C13H15N3O3/c1-8(17)14-13-15-10(7-12(18)16-13)9-5-3-4-6-11(9)19-2/h3-6,10H,7H2,1-2H3,(H2,14,15,16,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0913 kcal/mol

Physical Properties
Molecular Weight: 261.281 g/mol	logS: -2.33012	SlogP: 0.8438	Reactive groups: 0

Topological Properties
Globularity: 0.0862605	Sterimol/B1: 2.61435	Sterimol/B2: 3.46043	Sterimol/B3: 4.19075
Sterimol/B4: 7.09693	Sterimol/L: 13.4088

Surface and Volume Properties
Accessible surface: 480.113	Positive charged surface: 329.005	Negative charged surface: 151.107	Volume: 243.625
Hydrophobic surface: 342.746	Hydrophilic surface: 137.367

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.