MMsINC Database Search


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MMsINC code: MMs01827477

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

Oc1ccc(cc1)/C(/NNC(=O)c1ncccc1)=C/C

InChI:

InChI=1/C15H15N3O2/c1-2-13(11-6-8-12(19)9-7-11)17-18-15(20)14-5-3-4-10-16-14/h2-10,17,19H,1H3,(H,18,20)/b13-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.667 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.10776	SlogP: 2.0826	Reactive groups: 0

Topological Properties
Globularity: 0.00480029	Sterimol/B1: 2.38309	Sterimol/B2: 2.53044	Sterimol/B3: 2.56916
Sterimol/B4: 6.37773	Sterimol/L: 17.0196

Surface and Volume Properties
Accessible surface: 507.609	Positive charged surface: 303.893	Negative charged surface: 203.716	Volume: 258.375
Hydrophobic surface: 380.898	Hydrophilic surface: 126.711

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.