MMsINC Database Search


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MMsINC code: MMs00615243

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1)C(CC)C)c1nccnc1

InChI:

InChI=1/C15H17N3O/c1-3-11(2)12-4-6-13(7-5-12)18-15(19)14-10-16-8-9-17-14/h4-11H,3H2,1-2H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0644 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -3.01109	SlogP: 3.2424	Reactive groups: 0

Topological Properties
Globularity: 0.0418123	Sterimol/B1: 2.48467	Sterimol/B2: 3.91241	Sterimol/B3: 3.97637
Sterimol/B4: 4.71321	Sterimol/L: 17.1598

Surface and Volume Properties
Accessible surface: 501.634	Positive charged surface: 361.933	Negative charged surface: 139.701	Volume: 259.625
Hydrophobic surface: 384.415	Hydrophilic surface: 117.219

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.