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APOLLO-ZINC01586446

MMsINC code: MMs00049523

Type: Neutral
Formula: C₇H₁₀N₃+

SMILES:

[NH2+]=C(Nc1ccccc1)N

InChI:

InChI=1/C7H9N3/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H4,8,9,10)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-42.3786 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.178 g/mol	logS: -1.71055	SlogP: -0.8277	Reactive groups: 0

Topological Properties
Globularity: 0.0411028	Sterimol/B1: 2.43853	Sterimol/B2: 2.56029	Sterimol/B3: 3.44933
Sterimol/B4: 4.19195	Sterimol/L: 11.0524

Surface and Volume Properties
Accessible surface: 330.365	Positive charged surface: 228.777	Negative charged surface: 101.589	Volume: 142.875
Hydrophobic surface: 180.292	Hydrophilic surface: 150.073

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules

MMs00049524
APOLLO-ZINC01586446