MMsINC Database Search


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MMsINC code: MMs03250666

Type: Neutral
Formula: C₁₀H₁₁N₃

SMILES:

N(/N=C/C=C)=C(/N)\c1ccccc1

InChI:

InChI=1/C10H11N3/c1-2-8-12-13-10(11)9-6-4-3-5-7-9/h2-8H,1H2,(H2,11,13)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6893 kcal/mol

Physical Properties
Molecular Weight: 173.219 g/mol	logS: -2.46724	SlogP: 1.5637	Reactive groups: 0

Topological Properties
Globularity: 4.35474e-07	Sterimol/B1: 2.09977	Sterimol/B2: 2.10004	Sterimol/B3: 3.64265
Sterimol/B4: 4.68439	Sterimol/L: 14.5765

Surface and Volume Properties
Accessible surface: 407.853	Positive charged surface: 235.989	Negative charged surface: 171.863	Volume: 182.75
Hydrophobic surface: 279.871	Hydrophilic surface: 127.982

Pharmacophoric Properties
Hydrogen bond donors: 1	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.