MMsINC Database Search


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MMsINC code: MMs00054694

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O=C1NC(=NC(=C1)C(C)(C)C)c1ncccc1

InChI:

InChI=1/C13H15N3O/c1-13(2,3)10-8-11(17)16-12(15-10)9-6-4-5-7-14-9/h4-8H,1-3H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7392 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -2.24075	SlogP: 1.888	Reactive groups: 0

Topological Properties
Globularity: 0.0668098	Sterimol/B1: 3.6234	Sterimol/B2: 3.62491	Sterimol/B3: 4.47131
Sterimol/B4: 5.3607	Sterimol/L: 13.4797

Surface and Volume Properties
Accessible surface: 450.658	Positive charged surface: 285.88	Negative charged surface: 164.778	Volume: 228.125
Hydrophobic surface: 299.487	Hydrophilic surface: 151.171

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.