MMsINC Database Search


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MMsINC code: MMs01004885

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C(NC1CCCC1)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C15H17N3O/c19-15(16-12-8-4-5-9-12)14-10-13(17-18-14)11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8916 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -3.47107	SlogP: 2.7491	Reactive groups: 0

Topological Properties
Globularity: 0.0261698	Sterimol/B1: 3.17472	Sterimol/B2: 3.55517	Sterimol/B3: 3.56598
Sterimol/B4: 3.93567	Sterimol/L: 17.2662

Surface and Volume Properties
Accessible surface: 510.689	Positive charged surface: 317.481	Negative charged surface: 193.208	Volume: 254.375
Hydrophobic surface: 408.999	Hydrophilic surface: 101.69

Pharmacophoric Properties
Hydrogen bond donors: 3	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.