MMsINC Database Search


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MMsINC code: MMs00105643

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

OC(=O)CN1c2c(N(Cc3ccc(cc3)C)C1=N)cccc2

InChI:

InChI=1/C17H17N3O2/c1-12-6-8-13(9-7-12)10-19-14-4-2-3-5-15(14)20(17(19)18)11-16(21)22/h2-9,18H,10-11H2,1H3,(H,21,22)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4845 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.83299	SlogP: 3.10739	Reactive groups: 0

Topological Properties
Globularity: 0.113569	Sterimol/B1: 2.13952	Sterimol/B2: 3.93465	Sterimol/B3: 5.317
Sterimol/B4: 6.30083	Sterimol/L: 15.3195

Surface and Volume Properties
Accessible surface: 531.897	Positive charged surface: 313.25	Negative charged surface: 218.647	Volume: 288.5
Hydrophobic surface: 384.759	Hydrophilic surface: 147.138

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00105644
ASINEX-ZINC00274838