MMsINC Database Search


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MMsINC code: MMs02839311

Type: Neutral
Formula: C₉H₁₁Cl₂N₃

SMILES:

Clc1cccc(Cl)c1\N=C(/N(C)C)\N

InChI:

InChI=1/C9H11Cl2N3/c1-14(2)9(12)13-8-6(10)4-3-5-7(8)11/h3-5H,1-2H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2683 kcal/mol

Physical Properties
Molecular Weight: 232.114 g/mol	logS: -2.99154	SlogP: 2.5012	Reactive groups: 0

Topological Properties
Globularity: 0.158564	Sterimol/B1: 2.11419	Sterimol/B2: 4.7361	Sterimol/B3: 4.77983
Sterimol/B4: 5.01681	Sterimol/L: 12.2864

Surface and Volume Properties
Accessible surface: 415.788	Positive charged surface: 240.875	Negative charged surface: 174.913	Volume: 206.375
Hydrophobic surface: 380.525	Hydrophilic surface: 35.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.