MMsINC Database Search


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MMsINC code: MMs00118335

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

o1c2c(nc1\N=C\c1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C16H15N3O/c1-19(2)13-9-7-12(8-10-13)11-17-16-18-14-5-3-4-6-15(14)20-16/h3-11H,1-2H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6212 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.46878	SlogP: 3.6444	Reactive groups: 0

Topological Properties
Globularity: 0.00386997	Sterimol/B1: 2.37524	Sterimol/B2: 2.51434	Sterimol/B3: 2.8804
Sterimol/B4: 5.0487	Sterimol/L: 18.0817

Surface and Volume Properties
Accessible surface: 527.231	Positive charged surface: 354.721	Negative charged surface: 172.51	Volume: 266.5
Hydrophobic surface: 452.579	Hydrophilic surface: 74.652

Pharmacophoric Properties
Hydrogen bond donors: 0	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.