MMsINC Database Search


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MMsINC code: MMs02280688

Type: Neutral
Formula: C₁₃H₁₅N₃O₃

SMILES:

OC(=O)CNC(=O)C(N)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H15N3O3/c14-10(13(19)16-7-12(17)18)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15H,5,7,14H2,(H,16,19)(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0743 kcal/mol

Physical Properties
Molecular Weight: 261.281 g/mol	logS: -1.56958	SlogP: 0.23847	Reactive groups: 0

Topological Properties
Globularity: 0.0377756	Sterimol/B1: 2.51726	Sterimol/B2: 3.02957	Sterimol/B3: 3.06078
Sterimol/B4: 7.14806	Sterimol/L: 14.9329

Surface and Volume Properties
Accessible surface: 485.253	Positive charged surface: 293.499	Negative charged surface: 187.573	Volume: 242
Hydrophobic surface: 254.008	Hydrophilic surface: 231.245

Pharmacophoric Properties
Hydrogen bond donors: 5	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.