MMsINC Database Search


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MMsINC code: MMs02657016

Type: Neutral
Formula: C₈H₇N₃

SMILES:

[nH]1ccnc1-c1ncccc1

InChI:

InChI=1/C8H7N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-6H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2645 kcal/mol

Physical Properties
Molecular Weight: 145.165 g/mol	logS: -1.38542	SlogP: 1.4717	Reactive groups: 0

Topological Properties
Globularity: 2.85902e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09893	Sterimol/B3: 2.52814
Sterimol/B4: 4.84712	Sterimol/L: 11.2802

Surface and Volume Properties
Accessible surface: 331.589	Positive charged surface: 227.78	Negative charged surface: 103.81	Volume: 143.75
Hydrophobic surface: 254.713	Hydrophilic surface: 76.876

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.