MMsINC Database Search


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MMsINC code: MMs00822954

Type: Neutral
Formula: C₁₃H₁₇N₃O

SMILES:

O=C1CC(C\C(=N/Nc2ncccc2)\C1)(C)C

InChI:

InChI=1/C13H17N3O/c1-13(2)8-10(7-11(17)9-13)15-16-12-5-3-4-6-14-12/h3-6H,7-9H2,1-2H3,(H,14,16)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2465 kcal/mol

Physical Properties
Molecular Weight: 231.299 g/mol	logS: -1.94909	SlogP: 2.6287	Reactive groups: 0

Topological Properties
Globularity: 0.0685023	Sterimol/B1: 2.98444	Sterimol/B2: 3.13476	Sterimol/B3: 3.97835
Sterimol/B4: 5.5984	Sterimol/L: 14.1787

Surface and Volume Properties
Accessible surface: 466.022	Positive charged surface: 304.126	Negative charged surface: 161.896	Volume: 233.5
Hydrophobic surface: 351.236	Hydrophilic surface: 114.786

Pharmacophoric Properties
Hydrogen bond donors: 1	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.