MMsINC Database Search


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MMsINC code: MMs02261630

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

[nH]1c2c(cc(NC)cc2)c2c1cccc2

InChI:

InChI=1/C13H12N2/c1-14-9-6-7-13-11(8-9)10-4-2-3-5-12(10)15-13/h2-8,14-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4162 kcal/mol

Physical Properties
Molecular Weight: 196.253 g/mol	logS: -3.31792	SlogP: 3.3628	Reactive groups: 0

Topological Properties
Globularity: 0.00566385	Sterimol/B1: 2.37451	Sterimol/B2: 2.37548	Sterimol/B3: 3.51087
Sterimol/B4: 4.93116	Sterimol/L: 13.8912

Surface and Volume Properties
Accessible surface: 415.977	Positive charged surface: 260.231	Negative charged surface: 143.549	Volume: 202.375
Hydrophobic surface: 368.861	Hydrophilic surface: 47.116

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.