MMsINC Database Search


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MMsINC code: MMs03415309

Type: Neutral
Formula: C₁₂H₁₁N₃

SMILES:

n1ccc(cc1)/C(=N/c1ccccc1)/N

InChI:

InChI=1/C12H11N3/c13-12(10-6-8-14-9-7-10)15-11-4-2-1-3-5-11/h1-9H,(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2416 kcal/mol

Physical Properties
Molecular Weight: 197.241 g/mol	logS: -2.29749	SlogP: 2.1186	Reactive groups: 0

Topological Properties
Globularity: 0.0522161	Sterimol/B1: 2.83599	Sterimol/B2: 2.85345	Sterimol/B3: 3.43553
Sterimol/B4: 3.90442	Sterimol/L: 13.4737

Surface and Volume Properties
Accessible surface: 414.462	Positive charged surface: 272.38	Negative charged surface: 142.082	Volume: 199.125
Hydrophobic surface: 350.272	Hydrophilic surface: 64.19

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.