MMsINC Database Search


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MMsINC code: MMs02850268

Type: Neutral
Formula: C₈H₁₁N₃

SMILES:

n1cc(\N=C\N(C)C)ccc1

InChI:

InChI=1/C8H11N3/c1-11(2)7-10-8-4-3-5-9-6-8/h3-7H,1-2H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0328 kcal/mol

Physical Properties
Molecular Weight: 149.197 g/mol	logS: -0.21389	SlogP: 1.303	Reactive groups: 0

Topological Properties
Globularity: 0.0482677	Sterimol/B1: 2.26924	Sterimol/B2: 2.50918	Sterimol/B3: 3.50945
Sterimol/B4: 4.76295	Sterimol/L: 12.12

Surface and Volume Properties
Accessible surface: 362.898	Positive charged surface: 308.319	Negative charged surface: 54.5792	Volume: 159.75
Hydrophobic surface: 331.338	Hydrophilic surface: 31.56

Pharmacophoric Properties
Hydrogen bond donors: 0	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.