MMsINC Database Search


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MMsINC code: MMs02364106

Type: Neutral
Formula: C₁₃H₁₀N₂

SMILES:

n1cc2c3c(cccc3)c(N)cc2cc1

InChI:

InChI=1/C13H10N2/c14-13-7-9-5-6-15-8-12(9)10-3-1-2-4-11(10)13/h1-8H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6331 kcal/mol

Physical Properties
Molecular Weight: 194.237 g/mol	logS: -3.60338	SlogP: 2.9702	Reactive groups: 0

Topological Properties
Globularity: 2.26139e-07	Sterimol/B1: 2.09758	Sterimol/B2: 2.10014	Sterimol/B3: 3.62733
Sterimol/B4: 5.83928	Sterimol/L: 12.0886

Surface and Volume Properties
Accessible surface: 380.698	Positive charged surface: 227.659	Negative charged surface: 130.897	Volume: 194
Hydrophobic surface: 311.837	Hydrophilic surface: 68.861

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

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Ions/Tautomers related molecules: no related molecules available.