MMsINC Database Search


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MMsINC code: MMs01229878

Type: Neutral
Formula: C₁₀H₉N₃

SMILES:

n1c(ccnc1N)-c1ccccc1

InChI:

InChI=1/C10H9N3/c11-10-12-7-6-9(13-10)8-4-2-1-3-5-8/h1-7H,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.67441 kcal/mol

Physical Properties
Molecular Weight: 171.203 g/mol	logS: -3.00554	SlogP: 1.7258	Reactive groups: 0

Topological Properties
Globularity: 2.715e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09939	Sterimol/B3: 3.56209
Sterimol/B4: 4.69515	Sterimol/L: 12.0372

Surface and Volume Properties
Accessible surface: 369.797	Positive charged surface: 226.694	Negative charged surface: 137.567	Volume: 171.5
Hydrophobic surface: 261.087	Hydrophilic surface: 108.71

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.