MMsINC Database Search


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MMsINC code: MMs02703755

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

o1c(C)c(cc1C)\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C13H13N3O2/c1-9-6-12(10(2)18-9)8-15-16-13(17)11-4-3-5-14-7-11/h3-8H,1-2H3,(H,16,17)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3201 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -2.50544	SlogP: 2.05534	Reactive groups: 0

Topological Properties
Globularity: 0.00567423	Sterimol/B1: 2.51214	Sterimol/B2: 2.51239	Sterimol/B3: 3.04366
Sterimol/B4: 5.15908	Sterimol/L: 16.9234

Surface and Volume Properties
Accessible surface: 487.976	Positive charged surface: 311.438	Negative charged surface: 176.538	Volume: 238.875
Hydrophobic surface: 392.588	Hydrophilic surface: 95.388

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.