MMsINC Database Search


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MMsINC code: MMs00437566

Type: Neutral
Formula: C₉H₉Cl₂N₅

SMILES:

Clc1cc(Cl)ccc1CNc1nnnn1C

InChI:

InChI=1/C9H9Cl2N5/c1-16-9(13-14-15-16)12-5-6-2-3-7(10)4-8(6)11/h2-4H,5H2,1H3,(H,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0761 kcal/mol

Physical Properties
Molecular Weight: 258.112 g/mol	logS: -2.86415	SlogP: 2.7546	Reactive groups: 0

Topological Properties
Globularity: 0.117203	Sterimol/B1: 2.23212	Sterimol/B2: 2.59681	Sterimol/B3: 5.11185
Sterimol/B4: 5.20806	Sterimol/L: 13.9682

Surface and Volume Properties
Accessible surface: 443.638	Positive charged surface: 188.811	Negative charged surface: 219.929	Volume: 213.375
Hydrophobic surface: 373.587	Hydrophilic surface: 70.051

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.