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NCID-ZINC04707303

MMsINC code: MMs02395385

Type: Tautomer
Formula: C₇H₇N₃

SMILES:

[nH]1c2c(nccc2C)nc1

InChI:

InChI=1/C7H7N3/c1-5-2-3-8-7-6(5)9-4-10-7/h2-4H,1H3,(H,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9757 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 133.154 g/mol	logS: -1.94397	SlogP: 1.26632	Reactive groups: 0

Topological Properties
Globularity: 0.0263917	Sterimol/B1: 2.09401	Sterimol/B2: 2.1026	Sterimol/B3: 2.51198
Sterimol/B4: 6.0685	Sterimol/L: 9.54895

Surface and Volume Properties
Accessible surface: 305.776	Positive charged surface: 217.099	Negative charged surface: 88.6778	Volume: 130.625
Hydrophobic surface: 233.104	Hydrophilic surface: 72.672

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:

MMs02395384
NCID-ZINC04707303