MMsINC Database Search


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MMsINC code: MMs02323383

Type: Neutral
Formula: C₈H₈Cl₂N₄O₂

SMILES:

Clc1nc2N(C)C(=O)N(C)C(=O)c2n1CCl

InChI:

InChI=1/C8H8Cl2N4O2/c1-12-5-4(6(15)13(2)8(12)16)14(3-9)7(10)11-5/h3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.2676 kcal/mol

Physical Properties
Molecular Weight: 263.084 g/mol	logS: -2.49514	SlogP: 1.641	Reactive groups: 1

Topological Properties
Globularity: 0.0488149	Sterimol/B1: 2.21396	Sterimol/B2: 2.56829	Sterimol/B3: 3.57557
Sterimol/B4: 7.14937	Sterimol/L: 10.8138

Surface and Volume Properties
Accessible surface: 414.204	Positive charged surface: 230.064	Negative charged surface: 184.14	Volume: 203
Hydrophobic surface: 240.463	Hydrophilic surface: 173.741

Pharmacophoric Properties
Hydrogen bond donors: 0	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.