MMsINC Database Search


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MMsINC code: MMs02351338

Type: Neutral
Formula: C₁₄H₁₄N+

SMILES:

[NH2+]1Cc2c(-c3c(C1)cccc3)cccc2

InChI:

InChI=1/C14H13N/c1-3-7-13-11(5-1)9-15-10-12-6-2-4-8-14(12)13/h1-8,15H,9-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0486 kcal/mol

Physical Properties
Molecular Weight: 196.273 g/mol	logS: -3.64977	SlogP: 2.4634	Reactive groups: 0

Topological Properties
Globularity: 0.120754	Sterimol/B1: 3.19778	Sterimol/B2: 3.38309	Sterimol/B3: 3.44714
Sterimol/B4: 5.05872	Sterimol/L: 12.2672

Surface and Volume Properties
Accessible surface: 401.924	Positive charged surface: 263.273	Negative charged surface: 135.697	Volume: 210.5
Hydrophobic surface: 349.184	Hydrophilic surface: 52.74

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

MMs02351339
NCID-ZINC01727821