MMsINC Database Search


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MMsINC code: MMs00482549

Type: Neutral
Formula: C₁₃H₁₅N₃O₃

SMILES:

OC(=O)C(NC(=O)CN)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H15N3O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6,14H2,(H,16,17)(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2771 kcal/mol

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

Topological Properties
Globularity: 0.183276	Sterimol/B1: 2.23116	Sterimol/B2: 4.25422	Sterimol/B3: 4.75574
Sterimol/B4: 6.1867	Sterimol/L: 11.5985

Surface and Volume Properties
Accessible surface: 476.241	Positive charged surface: 299.073	Negative charged surface: 174.371	Volume: 243.375
Hydrophobic surface: 247.52	Hydrophilic surface: 228.721

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.