MMsINC Database Search


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MMsINC code: MMs03212286

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

OCc1cc(N=Nc2ccc(N(C)C)cc2)ccc1

InChI:

InChI=1/C15H17N3O/c1-18(2)15-8-6-13(7-9-15)16-17-14-5-3-4-12(10-14)11-19/h3-10,19H,11H2,1-2H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0566 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -2.97611	SlogP: 3.9267	Reactive groups: 0

Topological Properties
Globularity: 0.00946595	Sterimol/B1: 2.53246	Sterimol/B2: 2.80935	Sterimol/B3: 3.88793
Sterimol/B4: 4.47598	Sterimol/L: 16.7178

Surface and Volume Properties
Accessible surface: 525.54	Positive charged surface: 361.889	Negative charged surface: 163.651	Volume: 261.25
Hydrophobic surface: 460.8	Hydrophilic surface: 64.74

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.