MMsINC Database Search


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MMsINC code: MMs00614761

Type: Neutral
Formula: C₁₂H₁₇N₃O

SMILES:

ON1C(C)(C)C(=NC1(C)C)c1ncccc1

InChI:

InChI=1/C12H17N3O/c1-11(2)10(9-7-5-6-8-13-9)14-12(3,4)15(11)16/h5-8,16H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5766 kcal/mol

Physical Properties
Molecular Weight: 219.288 g/mol	logS: -1.76331	SlogP: 2.0902	Reactive groups: 0

Topological Properties
Globularity: 0.196263	Sterimol/B1: 2.22646	Sterimol/B2: 2.7644	Sterimol/B3: 5.0106
Sterimol/B4: 5.92483	Sterimol/L: 12.3386

Surface and Volume Properties
Accessible surface: 431.187	Positive charged surface: 290.334	Negative charged surface: 140.853	Volume: 224.375
Hydrophobic surface: 318.007	Hydrophilic surface: 113.18

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.