MMsINC Database Search


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MMsINC code: MMs02258584

Type: Neutral
Formula: C₆H₇N₃

SMILES:

n1ccccc1\C=N\N

InChI:

InChI=1/C6H7N3/c7-9-5-6-3-1-2-4-8-6/h1-5H,7H2/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0991 kcal/mol

Physical Properties
Molecular Weight: 121.143 g/mol	logS: -0.46646	SlogP: 0.3742	Reactive groups: 0

Topological Properties
Globularity: 1.31343e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09898	Sterimol/B3: 2.77181
Sterimol/B4: 4.85042	Sterimol/L: 10.8941

Surface and Volume Properties
Accessible surface: 306.082	Positive charged surface: 208.466	Negative charged surface: 97.6168	Volume: 123.75
Hydrophobic surface: 181.158	Hydrophilic surface: 124.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.