MMsINC Database Search


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MMsINC code: MMs00269818

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O(C(=O)c1cnc(nc1C)NCc1ccccc1)CC

InChI:

InChI=1/C15H17N3O2/c1-3-20-14(19)13-10-17-15(18-11(13)2)16-9-12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.056 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.47617	SlogP: 2.84022	Reactive groups: 0

Topological Properties
Globularity: 0.0398518	Sterimol/B1: 2.07674	Sterimol/B2: 3.59167	Sterimol/B3: 3.68673
Sterimol/B4: 7.15651	Sterimol/L: 18.3383

Surface and Volume Properties
Accessible surface: 549.403	Positive charged surface: 386.751	Negative charged surface: 162.652	Volume: 271.375
Hydrophobic surface: 447.714	Hydrophilic surface: 101.689

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.