MMsINC Database Search


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MMsINC code: MMs01230498

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C1CC(CC(=O)C1=CNc1cc2c([nH]nc2)cc1)(C)C

InChI:

InChI=1/C16H17N3O2/c1-16(2)6-14(20)12(15(21)7-16)9-17-11-3-4-13-10(5-11)8-18-19-13/h3-5,8-9,17H,6-7H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9203 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.55381	SlogP: 2.8169	Reactive groups: 1

Topological Properties
Globularity: 0.0358295	Sterimol/B1: 3.07582	Sterimol/B2: 3.68066	Sterimol/B3: 3.79932
Sterimol/B4: 4.82527	Sterimol/L: 16.3465

Surface and Volume Properties
Accessible surface: 502.526	Positive charged surface: 304.223	Negative charged surface: 193.393	Volume: 269.25
Hydrophobic surface: 337.994	Hydrophilic surface: 164.532

Pharmacophoric Properties
Hydrogen bond donors: 3	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.