MMsINC Database Search


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MMsINC code: MMs00340946

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(NCCNC(=O)c1cccnc1)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9077 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.68726	SlogP: 1.54982	Reactive groups: 0

Topological Properties
Globularity: 0.00490975	Sterimol/B1: 2.37827	Sterimol/B2: 2.45977	Sterimol/B3: 2.51238
Sterimol/B4: 5.61823	Sterimol/L: 19.4238

Surface and Volume Properties
Accessible surface: 557.17	Positive charged surface: 358.52	Negative charged surface: 198.65	Volume: 278.75
Hydrophobic surface: 454.831	Hydrophilic surface: 102.339

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.