MMsINC Database Search


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MMsINC code: MMs00360968

Type: Neutral
Formula: C₁₄H₁₃N

SMILES:

N=C(c1ccccc1C)c1ccccc1

InChI:

InChI=1/C14H13N/c1-11-7-5-6-10-13(11)14(15)12-8-3-2-4-9-12/h2-10,15H,1H3/b15-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5026 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -4.13237	SlogP: 3.41119	Reactive groups: 0

Topological Properties
Globularity: 0.185919	Sterimol/B1: 2.19567	Sterimol/B2: 2.37064	Sterimol/B3: 4.96069
Sterimol/B4: 5.5206	Sterimol/L: 12.3025

Surface and Volume Properties
Accessible surface: 411.402	Positive charged surface: 231.208	Negative charged surface: 180.195	Volume: 211.25
Hydrophobic surface: 368.758	Hydrophilic surface: 42.644

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.