MMsINC Database Search


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MMsINC code: MMs01378326

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NCC=C)C

InChI:

InChI=1/C13H13N3O2/c1-3-8-14-12(17)11-9-6-4-5-7-10(9)13(18)16(2)15-11/h3-7H,1,8H2,2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4094 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -2.75426	SlogP: 0.7785	Reactive groups: 0

Topological Properties
Globularity: 0.021833	Sterimol/B1: 1.97782	Sterimol/B2: 2.68037	Sterimol/B3: 2.77986
Sterimol/B4: 8.68523	Sterimol/L: 14.4573

Surface and Volume Properties
Accessible surface: 469.4	Positive charged surface: 302.299	Negative charged surface: 167.1	Volume: 232.375
Hydrophobic surface: 319.784	Hydrophilic surface: 149.616

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.