MMsINC Database Search


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MMsINC code: MMs03303002

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O=Cc1ccc2[nH]cnc2c1NC(=O)C(C)(C)C

InChI:

InChI=1/C13H15N3O2/c1-13(2,3)12(18)16-10-8(6-17)4-5-9-11(10)15-7-14-9/h4-7H,1-3H3,(H,14,15)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8707 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.62545	SlogP: 2.36	Reactive groups: 1

Topological Properties
Globularity: 0.0947685	Sterimol/B1: 2.2323	Sterimol/B2: 4.66469	Sterimol/B3: 4.71938
Sterimol/B4: 6.34699	Sterimol/L: 12.2386

Surface and Volume Properties
Accessible surface: 453.241	Positive charged surface: 303.008	Negative charged surface: 150.233	Volume: 235.875
Hydrophobic surface: 280.861	Hydrophilic surface: 172.38

Pharmacophoric Properties
Hydrogen bond donors: 3	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.