MMsINC Database Search


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MMsINC code: MMs02340687

Type: Neutral
Formula: C₁₄H₁₁N

SMILES:

Nc1c2c(cc3c1cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1384 kcal/mol

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

Topological Properties
Globularity: 1.2274e-07	Sterimol/B1: 2.09739	Sterimol/B2: 2.09846	Sterimol/B3: 3.29431
Sterimol/B4: 5.47538	Sterimol/L: 12.0625

Surface and Volume Properties
Accessible surface: 396.041	Positive charged surface: 200.926	Negative charged surface: 172.973	Volume: 200.125
Hydrophobic surface: 352.326	Hydrophilic surface: 43.715

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.