MMsINC Database Search


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MMsINC code: MMs02230270

Type: Neutral
Formula: C₁₅H₁₄N+

SMILES:

[NH3+]Cc1cc2c3c(ccc2cc1)cccc3

InChI:

InChI=1/C15H13N/c16-10-11-5-6-13-8-7-12-3-1-2-4-14(12)15(13)9-11/h1-9H,10,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4947 kcal/mol

Physical Properties
Molecular Weight: 208.284 g/mol	logS: -4.78117	SlogP: 3.0013	Reactive groups: 0

Topological Properties
Globularity: 0.0312078	Sterimol/B1: 2.6732	Sterimol/B2: 2.67559	Sterimol/B3: 3.41451
Sterimol/B4: 6.41167	Sterimol/L: 12.7856

Surface and Volume Properties
Accessible surface: 431.773	Positive charged surface: 260.186	Negative charged surface: 149.445	Volume: 222.625
Hydrophobic surface: 352.302	Hydrophilic surface: 79.471

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

MMs02230271
NCID-ZINC01569682