MMsINC Database Search


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MMsINC code: MMs03547359

Type: Neutral
Formula: C₁₄H₁₁N

SMILES:

Nc1c2c3c(ccc2ccc1)cccc3

InChI:

InChI=1/C14H11N/c15-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.429 kcal/mol

Physical Properties
Molecular Weight: 193.249 g/mol	logS: -4.86152	SlogP: 3.5752	Reactive groups: 0

Topological Properties
Globularity: 0.00666637	Sterimol/B1: 2.0983	Sterimol/B2: 2.122	Sterimol/B3: 4.22126
Sterimol/B4: 5.0327	Sterimol/L: 12.1246

Surface and Volume Properties
Accessible surface: 381.918	Positive charged surface: 209.406	Negative charged surface: 151.715	Volume: 198.5
Hydrophobic surface: 336.365	Hydrophilic surface: 45.553

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.