MMsINC Database Search


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MMsINC code: MMs01004739

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1)C)c1[nH]nc(c1)C(C)C

InChI:

InChI=1/C14H17N3O/c1-9(2)12-8-13(17-16-12)14(18)15-11-6-4-10(3)5-7-11/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)=46.8212 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -3.13468	SlogP: 3.09382	Reactive groups: 0

Topological Properties
Globularity: 0.035976	Sterimol/B1: 2.90519	Sterimol/B2: 3.55056	Sterimol/B3: 3.65433
Sterimol/B4: 4.68761	Sterimol/L: 16.5964

Surface and Volume Properties
Accessible surface: 504.081	Positive charged surface: 312.937	Negative charged surface: 191.144	Volume: 248.625
Hydrophobic surface: 365.202	Hydrophilic surface: 138.879

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.