MMsINC Database Search


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MMsINC code: MMs02322352

Type: Neutral
Formula: C₁₄H₁₁N

SMILES:

Nc1c2c(cc3c(c2)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6645 kcal/mol

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

Topological Properties
Globularity: 1.48323e-07	Sterimol/B1: 2.09752	Sterimol/B2: 2.09842	Sterimol/B3: 4.0419
Sterimol/B4: 4.63881	Sterimol/L: 12.2995

Surface and Volume Properties
Accessible surface: 402.584	Positive charged surface: 208.194	Negative charged surface: 172.248	Volume: 199.625
Hydrophobic surface: 349.94	Hydrophilic surface: 52.644

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.