MMsINC Database Search


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MMsINC code: MMs02824243

Type: Neutral
Formula: C₅H₇N₃

SMILES:

n1ccc(N)cc1N

InChI:

InChI=1/C5H7N3/c6-4-1-2-8-5(7)3-4/h1-3H,(H4,6,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6125 kcal/mol

Physical Properties
Molecular Weight: 109.132 g/mol	logS: 0.12024	SlogP: 0.246	Reactive groups: 0

Topological Properties
Globularity: 3.20979e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09877	Sterimol/B3: 3.35729
Sterimol/B4: 4.49583	Sterimol/L: 9.04161

Surface and Volume Properties
Accessible surface: 276.242	Positive charged surface: 205.488	Negative charged surface: 70.7539	Volume: 107
Hydrophobic surface: 124.12	Hydrophilic surface: 152.122

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.