MMsINC Database Search


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MMsINC code: MMs00375832

Type: Neutral
Formula: C₁₃H₁₅N₃O₃

SMILES:

O=C1NC(=O)CN(C1)C(Cc1ccccc1)C(=O)N

InChI:

InChI=1/C13H15N3O3/c14-13(19)10(6-9-4-2-1-3-5-9)16-7-11(17)15-12(18)8-16/h1-5,10H,6-8H2,(H2,14,19)(H,15,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.654 kcal/mol

Physical Properties
Molecular Weight: 261.281 g/mol	logS: -2.30508	SlogP: -0.95863	Reactive groups: 0

Topological Properties
Globularity: 0.198581	Sterimol/B1: 3.65208	Sterimol/B2: 3.70646	Sterimol/B3: 3.96852
Sterimol/B4: 6.46749	Sterimol/L: 11.0767

Surface and Volume Properties
Accessible surface: 444.893	Positive charged surface: 259.87	Negative charged surface: 185.023	Volume: 238.75
Hydrophobic surface: 240.811	Hydrophilic surface: 204.082

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.