MMsINC Database Search


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MMsINC code: MMs00285729

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

O=C(Nc1ccc(N(C)C)cc1)C(=O)NCC=C

InChI:

InChI=1/C13H17N3O2/c1-4-9-14-12(17)13(18)15-10-5-7-11(8-6-10)16(2)3/h4-8H,1,9H2,2-3H3,(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4798 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -2.18318	SlogP: 0.9933	Reactive groups: 0

Topological Properties
Globularity: 0.0204463	Sterimol/B1: 2.03333	Sterimol/B2: 2.84843	Sterimol/B3: 3.08785
Sterimol/B4: 6.02572	Sterimol/L: 17.6023

Surface and Volume Properties
Accessible surface: 509.78	Positive charged surface: 354.668	Negative charged surface: 155.112	Volume: 247.25
Hydrophobic surface: 348.047	Hydrophilic surface: 161.733

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.