MMsINC Database Search


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MMsINC code: MMs00099251

Type: Neutral
Formula: C₁₁H₁₂N₂

SMILES:

n1c2c(ccc1C)c(N)c(cc2)C

InChI:

InChI=1/C11H12N2/c1-7-3-6-10-9(11(7)12)5-4-8(2)13-10/h3-6H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3164 kcal/mol

Physical Properties
Molecular Weight: 172.231 g/mol	logS: -2.16816	SlogP: 2.43384	Reactive groups: 0

Topological Properties
Globularity: 0.0160174	Sterimol/B1: 2.10344	Sterimol/B2: 2.5124	Sterimol/B3: 4.20269
Sterimol/B4: 4.28554	Sterimol/L: 11.8888

Surface and Volume Properties
Accessible surface: 377.216	Positive charged surface: 232.426	Negative charged surface: 139.479	Volume: 178.875
Hydrophobic surface: 316.667	Hydrophilic surface: 60.549

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.