MMsINC Database Search


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MMsINC code: MMs00165496

Type: Neutral
Formula: C₁₂H₁₅N₃O₂

SMILES:

O1CCN(CC1)C(NC(=O)c1ccccc1)=N

InChI:

InChI=1/C12H15N3O2/c13-12(15-6-8-17-9-7-15)14-11(16)10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4451 kcal/mol

Physical Properties
Molecular Weight: 233.271 g/mol	logS: -2.14579	SlogP: 0.68337	Reactive groups: 0

Topological Properties
Globularity: 0.0286995	Sterimol/B1: 2.99125	Sterimol/B2: 3.15904	Sterimol/B3: 3.47979
Sterimol/B4: 5.10161	Sterimol/L: 14.4503

Surface and Volume Properties
Accessible surface: 448.849	Positive charged surface: 306.853	Negative charged surface: 141.996	Volume: 224.375
Hydrophobic surface: 346.496	Hydrophilic surface: 102.353

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.