MMsINC Database Search


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MMsINC code: MMs03264194

Type: Neutral
Formula: C₁₀H₁₅N₃

SMILES:

n1ccccc1N\N=C(/C(C)C)\C

InChI:

InChI=1/C10H15N3/c1-8(2)9(3)12-13-10-6-4-5-7-11-10/h4-8H,1-3H3,(H,11,13)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8972 kcal/mol

Physical Properties
Molecular Weight: 177.251 g/mol	logS: -1.00919	SlogP: 2.5254	Reactive groups: 0

Topological Properties
Globularity: 0.0452388	Sterimol/B1: 2.31889	Sterimol/B2: 2.37612	Sterimol/B3: 3.71386
Sterimol/B4: 5.82187	Sterimol/L: 12.9273

Surface and Volume Properties
Accessible surface: 418.305	Positive charged surface: 290.29	Negative charged surface: 128.015	Volume: 193.875
Hydrophobic surface: 340.964	Hydrophilic surface: 77.341

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.