MMsINC Database Search


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MMsINC code: MMs00114552

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C(Nc1ncc(cc1)C)c1ccc(N(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0913 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -2.49587	SlogP: 2.70832	Reactive groups: 0

Topological Properties
Globularity: 0.00675457	Sterimol/B1: 2.45684	Sterimol/B2: 2.64847	Sterimol/B3: 3.69063
Sterimol/B4: 4.21023	Sterimol/L: 17.2238

Surface and Volume Properties
Accessible surface: 517.11	Positive charged surface: 365.027	Negative charged surface: 152.083	Volume: 259
Hydrophobic surface: 462.749	Hydrophilic surface: 54.361

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.