MMsINC Database Search


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MMsINC code: MMs02350876

Type: Neutral
Formula: C₁₇H₁₄N₂

SMILES:

n1ccc2c(cc3c4c(n(c3c2)C)cccc4)c1C

InChI:

InChI=1/C17H14N2/c1-11-14-10-15-13-5-3-4-6-16(13)19(2)17(15)9-12(14)7-8-18-11/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3188 kcal/mol

Physical Properties
Molecular Weight: 246.313 g/mol	logS: -4.3486	SlogP: 4.54732	Reactive groups: 0

Topological Properties
Globularity: 0.00987908	Sterimol/B1: 2.31739	Sterimol/B2: 2.51215	Sterimol/B3: 2.51341
Sterimol/B4: 7.31437	Sterimol/L: 13.8499

Surface and Volume Properties
Accessible surface: 470.292	Positive charged surface: 285.469	Negative charged surface: 161.731	Volume: 253.25
Hydrophobic surface: 457.964	Hydrophilic surface: 12.328

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.