MMsINC Database Search


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MMsINC code: MMs03402733

Type: Neutral
Formula: C₁₁H₁₆N₄

SMILES:

N(/N=C(N)N)=C/c1ccc(cc1)C(C)C

InChI:

InChI=1/C11H16N4/c1-8(2)10-5-3-9(4-6-10)7-14-15-11(12)13/h3-8H,1-2H3,(H4,12,13,15)/b14-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2019 kcal/mol

Physical Properties
Molecular Weight: 204.277 g/mol	logS: -3.42258	SlogP: 1.4173	Reactive groups: 0

Topological Properties
Globularity: 0.0519923	Sterimol/B1: 2.42496	Sterimol/B2: 3.55313	Sterimol/B3: 4.79442
Sterimol/B4: 4.93231	Sterimol/L: 13.8794

Surface and Volume Properties
Accessible surface: 442.802	Positive charged surface: 320.13	Negative charged surface: 122.671	Volume: 211.875
Hydrophobic surface: 231.554	Hydrophilic surface: 211.248

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.