MMsINC Database Search


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MMsINC code: MMs01004940

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O=C(Nc1ccccc1C(C)C)c1[nH]nc(c1)C

InChI:

InChI=1/C14H17N3O/c1-9(2)11-6-4-5-7-12(11)15-14(18)13-8-10(3)16-17-13/h4-9H,1-3H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6757 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -3.44813	SlogP: 3.09382	Reactive groups: 0

Topological Properties
Globularity: 0.0542131	Sterimol/B1: 3.58771	Sterimol/B2: 3.59291	Sterimol/B3: 4.22595
Sterimol/B4: 5.76889	Sterimol/L: 14.1232

Surface and Volume Properties
Accessible surface: 484.19	Positive charged surface: 294.249	Negative charged surface: 189.94	Volume: 246
Hydrophobic surface: 353.994	Hydrophilic surface: 130.196

Pharmacophoric Properties
Hydrogen bond donors: 3	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.