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CHEMBLOCK-ZINC00112552

MMsINC code: MMs00499743

Type: Tautomer
Formula: C₇H₇N₃

SMILES:

[nH]1c2c(nc1)c(N)ccc2

InChI:

InChI=1/C7H7N3/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,8H2,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0434 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 133.154 g/mol	logS: -1.52546	SlogP: 1.1451	Reactive groups: 0

Topological Properties
Globularity: 2.35238e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09856	Sterimol/B3: 2.44276
Sterimol/B4: 5.76052	Sterimol/L: 9.18969

Surface and Volume Properties
Accessible surface: 306.296	Positive charged surface: 213.512	Negative charged surface: 92.7838	Volume: 129.125
Hydrophobic surface: 195.715	Hydrophilic surface: 110.581

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs00499742
CHEMBLOCK-ZINC00112552