MMsINC Database Search


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MMsINC code: MMs03216089

Type: Neutral
Formula: C₁₇H₁₃N

SMILES:

Nc1c2-c3c(-c4c2c(cc1C)ccc4)cccc3

InChI:

InChI=1/C17H13N/c1-10-9-11-5-4-8-13-12-6-2-3-7-14(12)16(15(11)13)17(10)18/h2-9H,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.86 kcal/mol

Physical Properties
Molecular Weight: 231.298 g/mol	logS: -6.35137	SlogP: 4.37782	Reactive groups: 0

Topological Properties
Globularity: 0.00701655	Sterimol/B1: 2.103	Sterimol/B2: 2.51217	Sterimol/B3: 3.11573
Sterimol/B4: 7.59064	Sterimol/L: 12.7415

Surface and Volume Properties
Accessible surface: 435.176	Positive charged surface: 225.703	Negative charged surface: 175.762	Volume: 236.375
Hydrophobic surface: 398.273	Hydrophilic surface: 36.903

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.