MMsINC Database Search


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MMsINC code: MMs00411423

Type: Neutral
Formula: C₁₃H₁₅N₃O₃

SMILES:

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

InChI:

InChI=1/C13H15N3O3/c1-2-19-9-5-3-8(4-6-9)7-10-11(17)15-13(14)16-12(10)18/h3-6H,2,7H2,1H3,(H4,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.35372 kcal/mol

Physical Properties
Molecular Weight: 261.281 g/mol	logS: -2.79365	SlogP: 0.84187	Reactive groups: 0

Topological Properties
Globularity: 0.120157	Sterimol/B1: 2.56514	Sterimol/B2: 3.06023	Sterimol/B3: 4.80006
Sterimol/B4: 5.16577	Sterimol/L: 15.029

Surface and Volume Properties
Accessible surface: 486.519	Positive charged surface: 335.442	Negative charged surface: 151.077	Volume: 243.625
Hydrophobic surface: 268.178	Hydrophilic surface: 218.341

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