MMsINC Database Search


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MMsINC code: MMs00838918

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

o1nc(nc1CNc1ccc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C17H17N3O/c1-12-3-7-14(8-4-12)17-19-16(21-20-17)11-18-15-9-5-13(2)6-10-15/h3-10,18H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4122 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -5.69593	SlogP: 4.23194	Reactive groups: 0

Topological Properties
Globularity: 0.0350331	Sterimol/B1: 2.55553	Sterimol/B2: 3.25481	Sterimol/B3: 3.75896
Sterimol/B4: 5.20663	Sterimol/L: 19.3838

Surface and Volume Properties
Accessible surface: 566.395	Positive charged surface: 324	Negative charged surface: 242.395	Volume: 281.75
Hydrophobic surface: 491.75	Hydrophilic surface: 74.645

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.