MMsINC Database Search


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MMsINC code: MMs02323851

Type: Neutral
Formula: C₈H₁₁N₃

SMILES:

N(=NNC)c1ccc(cc1)C

InChI:

InChI=1/C8H11N3/c1-7-3-5-8(6-4-7)10-11-9-2/h3-6H,1-2H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8076 kcal/mol

Physical Properties
Molecular Weight: 149.197 g/mol	logS: -1.62503	SlogP: 2.21312	Reactive groups: 0

Topological Properties
Globularity: 0.013414	Sterimol/B1: 2.37616	Sterimol/B2: 2.51225	Sterimol/B3: 3.07862
Sterimol/B4: 4.68221	Sterimol/L: 13.2977

Surface and Volume Properties
Accessible surface: 376.631	Positive charged surface: 252.041	Negative charged surface: 124.589	Volume: 157.875
Hydrophobic surface: 346.972	Hydrophilic surface: 29.659

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.