MMsINC Database Search


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MMsINC code: MMs03004899

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

n1n(cc2c1cc(N)cc2)-c1ccccc1

InChI:

InChI=1/C13H11N3/c14-11-7-6-10-9-16(15-13(10)8-11)12-4-2-1-3-5-12/h1-9H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.914 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -3.10635	SlogP: 2.6077	Reactive groups: 0

Topological Properties
Globularity: 1.51509e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09991	Sterimol/B3: 3.60012
Sterimol/B4: 4.49119	Sterimol/L: 14.5998

Surface and Volume Properties
Accessible surface: 422.164	Positive charged surface: 223.873	Negative charged surface: 192.662	Volume: 209.375
Hydrophobic surface: 323.446	Hydrophilic surface: 98.718

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.