MMsINC Database Search


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MMsINC code: MMs00845391

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

[nH]1c2c(c3c1cccc3)c(cnc2C)C

InChI:

InChI=1/C13H12N2/c1-8-7-14-9(2)13-12(8)10-5-3-4-6-11(10)15-13/h3-7,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9291 kcal/mol

Physical Properties
Molecular Weight: 196.253 g/mol	logS: -2.73718	SlogP: 3.33294	Reactive groups: 0

Topological Properties
Globularity: 0.0186967	Sterimol/B1: 2.23503	Sterimol/B2: 2.51224	Sterimol/B3: 2.51783
Sterimol/B4: 7.49406	Sterimol/L: 11.6625

Surface and Volume Properties
Accessible surface: 400.232	Positive charged surface: 238.755	Negative charged surface: 149.555	Volume: 203.5
Hydrophobic surface: 372.705	Hydrophilic surface: 27.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.