MMsINC Database Search


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MMsINC code: MMs03466279

Type: Neutral
Formula: C₁₁H₁₃Cl₂N₃

SMILES:

Clc1cccc(Cl)c1N=C1N(CCN1C)C

InChI:

InChI=1/C11H13Cl2N3/c1-15-6-7-16(2)11(15)14-10-8(12)4-3-5-9(10)13/h3-5H,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2661 kcal/mol

Physical Properties
Molecular Weight: 258.152 g/mol	logS: -2.9284	SlogP: 2.8581	Reactive groups: 0

Topological Properties
Globularity: 0.178871	Sterimol/B1: 2.11002	Sterimol/B2: 4.6608	Sterimol/B3: 4.76407
Sterimol/B4: 6.06144	Sterimol/L: 11.8668

Surface and Volume Properties
Accessible surface: 437.733	Positive charged surface: 276.541	Negative charged surface: 161.192	Volume: 230
Hydrophobic surface: 416.805	Hydrophilic surface: 20.928

Pharmacophoric Properties
Hydrogen bond donors: 0	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.