MMsINC Database Search


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MMsINC code: MMs00014517

Type: Neutral
Formula: C₁₃H₁₃N

SMILES:

Nc1ccccc1Cc1ccccc1

InChI:

InChI=1/C13H13N/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8043 kcal/mol

Physical Properties
Molecular Weight: 183.254 g/mol	logS: -2.90869	SlogP: 2.85957	Reactive groups: 0

Topological Properties
Globularity: 0.155204	Sterimol/B1: 2.12867	Sterimol/B2: 3.86752	Sterimol/B3: 4.38445
Sterimol/B4: 4.59758	Sterimol/L: 11.706

Surface and Volume Properties
Accessible surface: 396.092	Positive charged surface: 233.23	Negative charged surface: 162.863	Volume: 198.125
Hydrophobic surface: 356.95	Hydrophilic surface: 39.142

Pharmacophoric Properties
Hydrogen bond donors: 1	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.