MMsINC Database Search


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MMsINC code: MMs02360729

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O=C1NC(=O)NC(N(Cc2ccccc2)CC)=C1

InChI:

InChI=1/C13H15N3O2/c1-2-16(9-10-6-4-3-5-7-10)11-8-12(17)15-13(18)14-11/h3-8H,2,9H2,1H3,(H2,14,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.2529 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.76081	SlogP: 1.4557	Reactive groups: 0

Topological Properties
Globularity: 0.14163	Sterimol/B1: 2.42548	Sterimol/B2: 3.16089	Sterimol/B3: 3.918
Sterimol/B4: 8.20888	Sterimol/L: 12.3279

Surface and Volume Properties
Accessible surface: 448.346	Positive charged surface: 259.629	Negative charged surface: 188.716	Volume: 233.125
Hydrophobic surface: 270.127	Hydrophilic surface: 178.219

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.