MMsINC Database Search


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MMsINC code: MMs01066828

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O=C(NC(C)(C)C)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C14H17N3O/c1-14(2,3)15-13(18)12-9-11(16-17-12)10-7-5-4-6-8-10/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)=43.8965 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -3.49678	SlogP: 2.605	Reactive groups: 0

Topological Properties
Globularity: 0.0338525	Sterimol/B1: 2.37594	Sterimol/B2: 3.02232	Sterimol/B3: 4.60889
Sterimol/B4: 4.87329	Sterimol/L: 16.218

Surface and Volume Properties
Accessible surface: 485.226	Positive charged surface: 284.1	Negative charged surface: 201.126	Volume: 246.125
Hydrophobic surface: 343.313	Hydrophilic surface: 141.913

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.