MMsINC Database Search


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MMsINC code: MMs02348420

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

Nc1c-2c(Cc3cc(N)ccc-23)ccc1

InChI:

InChI=1/C13H12N2/c14-10-4-5-11-9(7-10)6-8-2-1-3-12(15)13(8)11/h1-5,7H,6,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6866 kcal/mol

Physical Properties
Molecular Weight: 196.253 g/mol	logS: -3.7239	SlogP: 2.42217	Reactive groups: 0

Topological Properties
Globularity: 0.00750616	Sterimol/B1: 2.37485	Sterimol/B2: 2.38187	Sterimol/B3: 3.48059
Sterimol/B4: 5.08598	Sterimol/L: 12.7533

Surface and Volume Properties
Accessible surface: 400.365	Positive charged surface: 252.494	Negative charged surface: 136.451	Volume: 199.25
Hydrophobic surface: 293.221	Hydrophilic surface: 107.144

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.