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ACROSORGANICS-ZINC00154559

MMsINC code: MMs00004940

Type: Tautomer
Formula: C₇H₉N₃

SMILES:

Nc1cc(ccc1)C(N)=N

InChI:

InChI=1/C7H9N3/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H3,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2495 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 135.17 g/mol	logS: -1.55864	SlogP: 0.55287	Reactive groups: 0

Topological Properties
Globularity: 1.93423e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0987	Sterimol/B3: 2.55937
Sterimol/B4: 5.75199	Sterimol/L: 10.3814

Surface and Volume Properties
Accessible surface: 311.974	Positive charged surface: 192.014	Negative charged surface: 119.961	Volume: 136.125
Hydrophobic surface: 140.399	Hydrophilic surface: 171.575

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00004939
ACROSORGANICS-ZINC00154559