MMsINC Database Search


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MMsINC code: MMs02395190

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

N(/N)=C\1/c2cc(N)ccc2-c2c/1cccc2

InChI:

InChI=1/C13H11N3/c14-8-5-6-10-9-3-1-2-4-11(9)13(16-15)12(10)7-8/h1-7H,14-15H2/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.942 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -4.14014	SlogP: 1.9603	Reactive groups: 0

Topological Properties
Globularity: 0.00160794	Sterimol/B1: 2.09771	Sterimol/B2: 2.14496	Sterimol/B3: 3.37298
Sterimol/B4: 6.55728	Sterimol/L: 12.708

Surface and Volume Properties
Accessible surface: 405.651	Positive charged surface: 238.374	Negative charged surface: 157.085	Volume: 204.5
Hydrophobic surface: 261.51	Hydrophilic surface: 144.141

Pharmacophoric Properties
Hydrogen bond donors: 2	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.