MMsINC Database Search


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MMsINC code: MMs00340938

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(NCCNC(=O)c1ncccc1)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7339 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.84018	SlogP: 1.54982	Reactive groups: 0

Topological Properties
Globularity: 0.00567581	Sterimol/B1: 1.969	Sterimol/B2: 2.34733	Sterimol/B3: 2.53503
Sterimol/B4: 6.81723	Sterimol/L: 18.5222

Surface and Volume Properties
Accessible surface: 549.765	Positive charged surface: 353.535	Negative charged surface: 196.23	Volume: 280.5
Hydrophobic surface: 454.746	Hydrophilic surface: 95.019

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.