MMsINC Database Search


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MMsINC code: MMs00601352

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

Oc1ccc(cc1CNc1nc2c(n1C)cccc2)C

InChI:

InChI=1/C16H17N3O/c1-11-7-8-15(20)12(9-11)10-17-16-18-13-5-3-4-6-14(13)19(16)2/h3-9,20H,10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9704 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.97666	SlogP: 3.82502	Reactive groups: 0

Topological Properties
Globularity: 0.0915393	Sterimol/B1: 2.35155	Sterimol/B2: 3.39934	Sterimol/B3: 5.34541
Sterimol/B4: 6.16437	Sterimol/L: 16.2771

Surface and Volume Properties
Accessible surface: 527.585	Positive charged surface: 343.737	Negative charged surface: 183.848	Volume: 271.5
Hydrophobic surface: 446.303	Hydrophilic surface: 81.282

Pharmacophoric Properties
Hydrogen bond donors: 2	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.