MMsINC Database Search


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MMsINC code: MMs02115546

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C1NC(=NC2=C1CCCC2)NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C16H17N3O2/c1-10-6-8-11(9-7-10)14(20)18-16-17-13-5-3-2-4-12(13)15(21)19-16/h6-9H,2-5H2,1H3,(H2,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1095 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -4.07501	SlogP: 2.03872	Reactive groups: 0

Topological Properties
Globularity: 0.0126655	Sterimol/B1: 2.94631	Sterimol/B2: 2.95509	Sterimol/B3: 3.84901
Sterimol/B4: 5.0636	Sterimol/L: 17.1058

Surface and Volume Properties
Accessible surface: 523.612	Positive charged surface: 341.581	Negative charged surface: 182.03	Volume: 270.5
Hydrophobic surface: 397.615	Hydrophilic surface: 125.997

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.