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MMsINC code: MMs03032674

Type: Neutral
Formula: C₁₃H₁₅N₃O₃

SMILES:

OC(C(NC(=O)C)C(=O)N)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H15N3O3/c1-7(17)16-11(13(14)19)12(18)9-6-15-10-5-3-2-4-8(9)10/h2-6,11-12,15,18H,1H3,(H2,14,19)(H,16,17)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2641 kcal/mol

Physical Properties
Molecular Weight: 261.281 g/mol	logS: -1.90429	SlogP: 0.2868	Reactive groups: 0

Topological Properties
Globularity: 0.21872	Sterimol/B1: 1.969	Sterimol/B2: 2.84571	Sterimol/B3: 5.22727
Sterimol/B4: 7.64779	Sterimol/L: 12.4086

Surface and Volume Properties
Accessible surface: 472.766	Positive charged surface: 266.663	Negative charged surface: 202.122	Volume: 241
Hydrophobic surface: 272.688	Hydrophilic surface: 200.078

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.