MMsINC Database Search


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MMsINC code: MMs00427589

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

o1nc(nc1C(NC(=O)CC)C)-c1ccc(cc1)C

InChI:

InChI=1/C14H17N3O2/c1-4-12(18)15-10(3)14-16-13(17-19-14)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3,(H,15,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.246 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -4.34012	SlogP: 2.72772	Reactive groups: 0

Topological Properties
Globularity: 0.060073	Sterimol/B1: 2.23001	Sterimol/B2: 3.25921	Sterimol/B3: 4.34738
Sterimol/B4: 5.8753	Sterimol/L: 17.6624

Surface and Volume Properties
Accessible surface: 523.464	Positive charged surface: 323.765	Negative charged surface: 199.698	Volume: 255.5
Hydrophobic surface: 396.267	Hydrophilic surface: 127.197

Pharmacophoric Properties
Hydrogen bond donors: 1	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.