MMsINC Database Search


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MMsINC code: MMs01749807

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O=C1NN=C(C=C1)C(=O)Nc1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7966 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -3.94138	SlogP: 1.22947	Reactive groups: 0

Topological Properties
Globularity: 0.0266276	Sterimol/B1: 2.33103	Sterimol/B2: 3.09406	Sterimol/B3: 3.73308
Sterimol/B4: 4.59222	Sterimol/L: 16.5754

Surface and Volume Properties
Accessible surface: 472.227	Positive charged surface: 271.23	Negative charged surface: 200.997	Volume: 229.875
Hydrophobic surface: 297.315	Hydrophilic surface: 174.912

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.