MMsINC Database Search


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MMsINC code: MMs00089294

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O1CCN(CC1)c1nc(nc(c1)C)-c1ccccc1O

InChI:

InChI=1/C15H17N3O2/c1-11-10-14(18-6-8-20-9-7-18)17-15(16-11)12-4-2-3-5-13(12)19/h2-5,10,19H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.364 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.45499	SlogP: 1.99422	Reactive groups: 0

Topological Properties
Globularity: 0.0362948	Sterimol/B1: 1.969	Sterimol/B2: 2.86491	Sterimol/B3: 3.28383
Sterimol/B4: 9.14662	Sterimol/L: 14.0175

Surface and Volume Properties
Accessible surface: 503.582	Positive charged surface: 359.767	Negative charged surface: 138.224	Volume: 263.375
Hydrophobic surface: 423.525	Hydrophilic surface: 80.057

Pharmacophoric Properties
Hydrogen bond donors: 1	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.