MMsINC Database Search


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MMsINC code: MMs02195632

Type: Neutral
Formula: C₁₄H₁₁N

SMILES:

n1c2c(c3c(cccc3)c1C)cccc2

InChI:

InChI=1/C14H11N/c1-10-11-6-2-3-7-12(11)13-8-4-5-9-14(13)15-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2882 kcal/mol

Physical Properties
Molecular Weight: 193.249 g/mol	logS: -4.16469	SlogP: 3.69642	Reactive groups: 0

Topological Properties
Globularity: 0.00937741	Sterimol/B1: 2.09838	Sterimol/B2: 2.35915	Sterimol/B3: 2.51206
Sterimol/B4: 7.63028	Sterimol/L: 11.7836

Surface and Volume Properties
Accessible surface: 391.882	Positive charged surface: 206.957	Negative charged surface: 169.109	Volume: 201.125
Hydrophobic surface: 375.168	Hydrophilic surface: 16.714

Pharmacophoric Properties
Hydrogen bond donors: 0	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.