MMsINC Database Search


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MMsINC code: MMs00348877

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

O=C(NCc1ncccc1)C(=O)NC(CC)C

InChI:

InChI=1/C12H17N3O2/c1-3-9(2)15-12(17)11(16)14-8-10-6-4-5-7-13-10/h4-7,9H,3,8H2,1-2H3,(H,14,16)(H,15,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3864 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -1.45455	SlogP: 0.8789	Reactive groups: 0

Topological Properties
Globularity: 0.053124	Sterimol/B1: 2.06407	Sterimol/B2: 2.55562	Sterimol/B3: 4.10837
Sterimol/B4: 5.82614	Sterimol/L: 15.5596

Surface and Volume Properties
Accessible surface: 496.89	Positive charged surface: 337.322	Negative charged surface: 159.568	Volume: 236.5
Hydrophobic surface: 346.414	Hydrophilic surface: 150.476

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.