MMsINC Database Search


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MMsINC code: MMs00083203

Type: Neutral
Formula: C₁₆H₁₉N₅O₂

SMILES:

O(C)c1ccccc1NC(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C16H19N5O2/c1-23-14-6-3-2-5-13(14)19-16(22)21-11-9-20(10-12-21)15-17-7-4-8-18-15/h2-8H,9-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.633 kcal/mol

Physical Properties
Molecular Weight: 313.361 g/mol	logS: -2.74777	SlogP: 1.8393	Reactive groups: 0

Topological Properties
Globularity: 0.0432198	Sterimol/B1: 2.48322	Sterimol/B2: 3.22876	Sterimol/B3: 3.85816
Sterimol/B4: 7.36768	Sterimol/L: 17.3113

Surface and Volume Properties
Accessible surface: 564.393	Positive charged surface: 449.421	Negative charged surface: 114.972	Volume: 294.625
Hydrophobic surface: 497.408	Hydrophilic surface: 66.985

Pharmacophoric Properties
Hydrogen bond donors: 1	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.