MMsINC Database Search


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MMsINC code: MMs01085179

Type: Neutral
Formula: C₁₃H₁₀N₂

SMILES:

n1c2c(c3c(cc2)c(N)ccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0329 kcal/mol

Physical Properties
Molecular Weight: 194.237 g/mol	logS: -3.57218	SlogP: 2.9702	Reactive groups: 0

Topological Properties
Globularity: 1.39837e-07	Sterimol/B1: 2.0972	Sterimol/B2: 2.0988	Sterimol/B3: 2.51265
Sterimol/B4: 6.83844	Sterimol/L: 12.0779

Surface and Volume Properties
Accessible surface: 382.31	Positive charged surface: 220.199	Negative charged surface: 145.504	Volume: 195.25
Hydrophobic surface: 309.338	Hydrophilic surface: 72.972

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.