MMsINC Database Search


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MMsINC code: MMs01230441

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O(C)c1cc2CCN(Cc2cc1OC)c1ncccn1

InChI:

InChI=1/C15H17N3O2/c1-19-13-8-11-4-7-18(15-16-5-3-6-17-15)10-12(11)9-14(13)20-2/h3,5-6,8-9H,4,7,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3263 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -2.86942	SlogP: 2.32287	Reactive groups: 0

Topological Properties
Globularity: 0.0297887	Sterimol/B1: 2.50871	Sterimol/B2: 2.66718	Sterimol/B3: 3.03976
Sterimol/B4: 7.51575	Sterimol/L: 15.7521

Surface and Volume Properties
Accessible surface: 513.753	Positive charged surface: 428.645	Negative charged surface: 85.1083	Volume: 262.125
Hydrophobic surface: 465.871	Hydrophilic surface: 47.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.