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NCID-ZINC04638537

MMsINC code: MMs02392365

Type: Tautomer
Formula: C₇H₇N₅

SMILES:

[nH]1nnnc1Nc1ccccc1

InChI:

InChI=1/C7H7N5/c1-2-4-6(5-3-1)8-7-9-11-12-10-7/h1-5H,(H2,8,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6559 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 161.168 g/mol	logS: -1.55752	SlogP: 0.9433	Reactive groups: 0

Topological Properties
Globularity: 0.0172809	Sterimol/B1: 2.41861	Sterimol/B2: 2.43581	Sterimol/B3: 3.40192
Sterimol/B4: 4.39156	Sterimol/L: 11.4047

Surface and Volume Properties
Accessible surface: 337.767	Positive charged surface: 169.552	Negative charged surface: 135.312	Volume: 146.125
Hydrophobic surface: 222.038	Hydrophilic surface: 115.729

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs02392364
NCID-ZINC04638537