MMsINC Database Search


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MMsINC code: MMs03405620

Type: Neutral
Formula: C₉H₁₁ClN₄

SMILES:

Clc1ccc(cc1)/C(=N/N=C(N)N)/C

InChI:

InChI=1/C9H11ClN4/c1-6(13-14-9(11)12)7-2-4-8(10)5-3-7/h2-5H,1H3,(H4,11,12,14)/b13-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2175 kcal/mol

Physical Properties
Molecular Weight: 210.668 g/mol	logS: -2.95867	SlogP: 1.3374	Reactive groups: 0

Topological Properties
Globularity: 0.0524349	Sterimol/B1: 2.00076	Sterimol/B2: 2.51051	Sterimol/B3: 2.94229
Sterimol/B4: 7.59098	Sterimol/L: 12.4427

Surface and Volume Properties
Accessible surface: 417.808	Positive charged surface: 240.24	Negative charged surface: 177.568	Volume: 191.75
Hydrophobic surface: 268.547	Hydrophilic surface: 149.261

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.