MMsINC Database Search


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MMsINC code: MMs02370079

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O(C)c1cc2CCc3nc(nc(OCC)c3-c2cc1)N

InChI:

InChI=1/C15H17N3O2/c1-3-20-14-13-11-6-5-10(19-2)8-9(11)4-7-12(13)17-15(16)18-14/h5-6,8H,3-4,7H2,1-2H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6147 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -4.14779	SlogP: 2.23164	Reactive groups: 0

Topological Properties
Globularity: 0.0328847	Sterimol/B1: 2.31482	Sterimol/B2: 2.8402	Sterimol/B3: 3.07727
Sterimol/B4: 9.61671	Sterimol/L: 14.716

Surface and Volume Properties
Accessible surface: 501.33	Positive charged surface: 377.977	Negative charged surface: 114.624	Volume: 260.625
Hydrophobic surface: 362.97	Hydrophilic surface: 138.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.