MMsINC Database Search


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MMsINC code: MMs02749613

Type: Neutral
Formula: C₁₃H₁₀N₂

SMILES:

n1cc(cc2c3c(cccc3)cnc12)C

InChI:

InChI=1/C13H10N2/c1-9-6-12-11-5-3-2-4-10(11)8-15-13(12)14-7-9/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2621 kcal/mol

Physical Properties
Molecular Weight: 194.237 g/mol	logS: -4.46325	SlogP: 3.09142	Reactive groups: 0

Topological Properties
Globularity: 0.00774364	Sterimol/B1: 2.10306	Sterimol/B2: 2.51202	Sterimol/B3: 3.38689
Sterimol/B4: 5.4394	Sterimol/L: 12.4434

Surface and Volume Properties
Accessible surface: 389.278	Positive charged surface: 231.597	Negative charged surface: 141.576	Volume: 194.75
Hydrophobic surface: 344.022	Hydrophilic surface: 45.256

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.