MMsINC Database Search


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MMsINC code: MMs03134065

Type: Neutral
Formula: C₉H₁₃N₃

SMILES:

N(CCC)c1ccc(N=N)cc1

InChI:

InChI=1/C9H13N3/c1-2-7-11-8-3-5-9(12-10)6-4-8/h3-6,10-11H,2,7H2,1H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9569 kcal/mol

Physical Properties
Molecular Weight: 163.224 g/mol	logS: -1.88525	SlogP: 3.17097	Reactive groups: 0

Topological Properties
Globularity: 0.0188893	Sterimol/B1: 2.37531	Sterimol/B2: 2.37621	Sterimol/B3: 2.73781
Sterimol/B4: 4.92746	Sterimol/L: 13.9657

Surface and Volume Properties
Accessible surface: 392.46	Positive charged surface: 249.328	Negative charged surface: 143.131	Volume: 174.625
Hydrophobic surface: 292.838	Hydrophilic surface: 99.622

Pharmacophoric Properties
Hydrogen bond donors: 2	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.