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TYGER-ZINC01442802

MMsINC code: MMs03950177

Type: Ionized
Formula: C₇H₁₀N₃+

SMILES:

[NH2+]=C(N)Cc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2077 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.178 g/mol	logS: -0.6167	SlogP: -1.25963	Reactive groups: 1

Topological Properties
Globularity: 0.159167	Sterimol/B1: 2.80016	Sterimol/B2: 3.22784	Sterimol/B3: 3.23297
Sterimol/B4: 4.17185	Sterimol/L: 10.4397

Surface and Volume Properties
Accessible surface: 331.703	Positive charged surface: 264.04	Negative charged surface: 67.6628	Volume: 142.25
Hydrophobic surface: 191.644	Hydrophilic surface: 140.059

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs03950176
TYGER-ZINC01442802