MMsINC Database Search


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MMsINC code: MMs02917079

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O=C(Nc1cc(cc(c1)C)C)c1n(nc(c1)C)C

InChI:

InChI=1/C14H17N3O/c1-9-5-10(2)7-12(6-9)15-14(18)13-8-11(3)16-17(13)4/h5-8H,1-4H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4451 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -3.09907	SlogP: 2.95686	Reactive groups: 0

Topological Properties
Globularity: 0.0378681	Sterimol/B1: 2.21663	Sterimol/B2: 2.68782	Sterimol/B3: 3.74476
Sterimol/B4: 7.23345	Sterimol/L: 15.0368

Surface and Volume Properties
Accessible surface: 496.226	Positive charged surface: 320.078	Negative charged surface: 176.148	Volume: 248
Hydrophobic surface: 444.624	Hydrophilic surface: 51.602

Pharmacophoric Properties
Hydrogen bond donors: 1	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.