MMsINC Database Search


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MMsINC code: MMs02625623

Type: Neutral
Formula: C₉H₇Cl₂N₅

SMILES:

Clc1ccc(Cl)cc1-c1nc(nc(n1)N)N

InChI:

InChI=1/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-36.9444 kcal/mol

Physical Properties
Molecular Weight: 256.096 g/mol	logS: -5.24968	SlogP: 2.0098	Reactive groups: 0

Topological Properties
Globularity: 2.70255e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09837	Sterimol/B3: 4.67182
Sterimol/B4: 4.73839	Sterimol/L: 11.8426

Surface and Volume Properties
Accessible surface: 419.648	Positive charged surface: 209.158	Negative charged surface: 204.955	Volume: 205.375
Hydrophobic surface: 234.16	Hydrophilic surface: 185.488

Pharmacophoric Properties
Hydrogen bond donors: 2	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.