MMsINC Database Search


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MMsINC code: MMs02142522

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C(Nc1cc(cc(c1)C)C)Nc1nc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7545 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -3.5664	SlogP: 3.65086	Reactive groups: 0

Topological Properties
Globularity: 0.0305977	Sterimol/B1: 2.55165	Sterimol/B2: 2.5713	Sterimol/B3: 3.96071
Sterimol/B4: 6.61439	Sterimol/L: 15.242

Surface and Volume Properties
Accessible surface: 525.101	Positive charged surface: 338.113	Negative charged surface: 186.988	Volume: 258.25
Hydrophobic surface: 451.218	Hydrophilic surface: 73.883

Pharmacophoric Properties
Hydrogen bond donors: 2	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.