MMsINC Database Search


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MMsINC code: MMs01260368

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O(CC(=O)NCC=C)c1ncnc2c1cccc2

InChI:

InChI=1/C13H13N3O2/c1-2-7-14-12(17)8-18-13-10-5-3-4-6-11(10)15-9-16-13/h2-6,9H,1,7-8H2,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8293 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -3.16486	SlogP: 1.3108	Reactive groups: 0

Topological Properties
Globularity: 0.0137831	Sterimol/B1: 2.23494	Sterimol/B2: 3.2594	Sterimol/B3: 4.38523
Sterimol/B4: 5.39142	Sterimol/L: 16.7585

Surface and Volume Properties
Accessible surface: 491.035	Positive charged surface: 314.895	Negative charged surface: 170.68	Volume: 233
Hydrophobic surface: 305.169	Hydrophilic surface: 185.866

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.