MMsINC Database Search


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MMsINC code: MMs00594517

Type: Neutral
Formula: C₁₃H₁₄N₄O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)c1n(ncc1)C

InChI:

InChI=1/C13H14N4O2/c1-9(18)15-10-3-5-11(6-4-10)16-13(19)12-7-8-14-17(12)2/h3-8H,1-2H3,(H,15,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5858 kcal/mol

Physical Properties
Molecular Weight: 258.281 g/mol	logS: -2.04729	SlogP: 1.99	Reactive groups: 0

Topological Properties
Globularity: 0.0187174	Sterimol/B1: 2.36104	Sterimol/B2: 3.1545	Sterimol/B3: 4.12324
Sterimol/B4: 4.1491	Sterimol/L: 16.6609

Surface and Volume Properties
Accessible surface: 486.51	Positive charged surface: 315.715	Negative charged surface: 170.795	Volume: 242.125
Hydrophobic surface: 373.489	Hydrophilic surface: 113.021

Pharmacophoric Properties
Hydrogen bond donors: 2	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.