MMsINC Database Search


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MMsINC code: MMs00378816

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

Oc1ccccc1-c1nc2n(C=CC=C2)c1NCCOC

InChI:

InChI=1/C16H17N3O2/c1-21-11-9-17-16-15(12-6-2-3-7-13(12)20)18-14-8-4-5-10-19(14)16/h2-8,10,17,20H,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.465 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.89931	SlogP: 2.8115	Reactive groups: 0

Topological Properties
Globularity: 0.03053	Sterimol/B1: 2.06726	Sterimol/B2: 2.40071	Sterimol/B3: 3.41708
Sterimol/B4: 10.6931	Sterimol/L: 13.2994

Surface and Volume Properties
Accessible surface: 527.923	Positive charged surface: 354.12	Negative charged surface: 173.803	Volume: 274.875
Hydrophobic surface: 465.168	Hydrophilic surface: 62.755

Pharmacophoric Properties
Hydrogen bond donors: 2	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.