MMsINC Database Search


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MMsINC code: MMs00088249

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)C)c1ccccc1

InChI:

InChI=1/C16H15N3O/c1-11-17-14-10-13(8-9-15(14)19(11)2)18-16(20)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9872 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.66087	SlogP: 3.49322	Reactive groups: 0

Topological Properties
Globularity: 0.0151549	Sterimol/B1: 2.1813	Sterimol/B2: 2.34334	Sterimol/B3: 3.15323
Sterimol/B4: 5.36562	Sterimol/L: 16.8639

Surface and Volume Properties
Accessible surface: 511.547	Positive charged surface: 308.33	Negative charged surface: 203.217	Volume: 263.125
Hydrophobic surface: 447.954	Hydrophilic surface: 63.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.