MMsINC Database Search


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MMsINC code: MMs02230271

Type: Tautomer
Formula: C₁₅H₁₃N

SMILES:

NCc1cc2c3c(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3976 kcal/mol

Physical Properties
Molecular Weight: 207.276 g/mol	logS: -4.80556	SlogP: 3.7181	Reactive groups: 0

Topological Properties
Globularity: 0.0252915	Sterimol/B1: 2.50252	Sterimol/B2: 2.88146	Sterimol/B3: 3.42343
Sterimol/B4: 6.32325	Sterimol/L: 12.6083

Surface and Volume Properties
Accessible surface: 425.343	Positive charged surface: 237.952	Negative charged surface: 165.248	Volume: 218.75
Hydrophobic surface: 353.357	Hydrophilic surface: 71.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02230270
NCID-ZINC01569682