MMsINC Database Search


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MMsINC code: MMs00130173

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

Oc1ccccc1-c1nc2n(C=CC=C2)c1NC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.928 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.41109	SlogP: 3.5735	Reactive groups: 0

Topological Properties
Globularity: 0.0467838	Sterimol/B1: 2.13935	Sterimol/B2: 2.44281	Sterimol/B3: 4.08482
Sterimol/B4: 9.02458	Sterimol/L: 13.4666

Surface and Volume Properties
Accessible surface: 495.319	Positive charged surface: 301.918	Negative charged surface: 193.401	Volume: 264
Hydrophobic surface: 405.095	Hydrophilic surface: 90.224

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.