MMsINC Database Search


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MMsINC code: MMs02647844

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O(C)c1ccccc1\C=C\C(=O)Nc1ncccn1

InChI:

InChI=1/C14H13N3O2/c1-19-12-6-3-2-5-11(12)7-8-13(18)17-14-15-9-4-10-16-14/h2-10H,1H3,(H,15,16,17,18)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4687 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -3.41567	SlogP: 2.1371	Reactive groups: 0

Topological Properties
Globularity: 0.00277858	Sterimol/B1: 2.37228	Sterimol/B2: 2.37779	Sterimol/B3: 2.54058
Sterimol/B4: 7.45745	Sterimol/L: 16.112

Surface and Volume Properties
Accessible surface: 499.036	Positive charged surface: 342.578	Negative charged surface: 156.458	Volume: 246.875
Hydrophobic surface: 411.887	Hydrophilic surface: 87.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.