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ACROSORGANICS-ZINC00163731

MMsINC code: MMs00006093

Type: Tautomer
Formula: C₆H₅N₃

SMILES:

[nH]1c2cccnc2nc1

InChI:

InChI=1/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2496 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 119.127 g/mol	logS: -1.7835	SlogP: 0.9579	Reactive groups: 0

Topological Properties
Globularity: 4.76682e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09916	Sterimol/B3: 3.23781
Sterimol/B4: 3.94729	Sterimol/L: 9.40612

Surface and Volume Properties
Accessible surface: 277.487	Positive charged surface: 192.657	Negative charged surface: 84.8299	Volume: 111.5
Hydrophobic surface: 200.782	Hydrophilic surface: 76.705

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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Parent related molecule:

MMs00006092
ACROSORGANICS-ZINC00163731